22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

C212H171N7O18P6S6 — CID 162242513

IUPAC22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(C)c1cc2c3c(c1)Oc1cc(C(C)(C)C)cc4c1P3(=S)c1c(cc(C(C)(C)C)cc1N4c1c3ccccc3c(C(C)(C)C)c3ccccc13)O2.COc1ccc(N2c3cc(CO)cc4c3P3(=S)c5c(cc(OC)cc5Oc5cc(OC)cc2c53)O4)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(C(C)(C)C)c2cc(C)cc5c2P4(=S)c2c(cc(C)cc2O3)O5)cc1.Cc1ccc(N2c3cc(C)cc4c3P3(=S)c5c(cc(C)cc5Oc5cc6c(c2c53)-c2ccccc2C6(c2ccccc2)c2ccccc2)O4)cc1.Cc1ccc2c(c1)Oc1cc(C)c3c4c1N2c1ccc(C)c2c1P4(=S)c1c(cc(C)cc1O3)O2.S=P12c3c4cccc3Oc3ccc5c(c31)N(c1ccccc1O5)c1cccc(c12)O4
InChIInChI=1S/C48H50NO2PS.C46H32NO2PS.C38H35N2O2PS.C28H22NO6PS.C28H20NO3PS.C24H12NO3PS/c1-45(2,3)27-21-34-42-36(23-27)50-38-25-29(47(7,8)9)26-39-44(38)52(42,53)43-35(22-28(46(4,5)6)24-37(43)51-39)49(34)41-32-19-15-13-17-30(32)40(48(10,11)12)31-18-14-16-20-33(31)41;1-27-18-20-32(21-19-27)47-36-22-28(2)23-37-43(36)50(51)44-38(48-37)24-29(3)25-39(44)49-40-26-35-41(42(47)45(40)50)33-16-10-11-17-34(33)46(35,30-12-6-4-7-13-30)31-14-8-5-9-15-31;1-22-8-12-26(13-9-22)39(27-14-10-23(2)11-15-27)28-20-30-36-34(21-28)42-33-19-25(4)18-32-37(33)43(36,44)35-29(40(30)38(5,6)7)16-24(3)17-31(35)41-32;1-31-17-6-4-16(5-7-17)29-20-8-15(14-30)9-22-26(20)36(37)27-21(29)10-18(32-2)11-23(27)35-25-13-19(33-3)12-24(34-22)28(25)36;1-13-5-7-17-19(9-13)30-20-12-16(4)25-28-23(20)29(17)18-8-6-15(3)24-26(18)33(28,34)27-21(31-24)10-14(2)11-22(27)32-25;30-29-22-14-6-3-8-17(22)27-18-9-4-10-19(23(18)29)28-20-12-11-16-21(24(20)29)25(14)13-5-1-2-7-15(13)26-16/h13-26H,1-12H3;4-26H,1-3H3;8-21H,1-7H3;4-13,30H,14H2,1-3H3;5-12H,1-4H3;1-12H
InChIKeyZWWVAAWHPIAUTN-UHFFFAOYSA-N
MW3482.98 g/mol
LogP50.54
Rot. Bonds12

About 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene

22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 162242513) has the molecular formula C212H171N7O18P6S6 and a molecular weight of 3482.98 g/mol. Its IUPAC name is 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID162242513
Molecular FormulaC212H171N7O18P6S6
Molecular Weight3482.98 g/mol
Exact Mass3479.94
IUPAC Name22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCC(C)(C)c1cc2c3c(c1)Oc1cc(C(C)(C)C)cc4c1P3(=S)c1c(cc(C(C)(C)C)cc1N4c1c3ccccc3c(C(C)(C)C)c3ccccc13)O2.COc1ccc(N2c3cc(CO)cc4c3P3(=S)c5c(cc(OC)cc5Oc5cc(OC)cc2c53)O4)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(C(C)(C)C)c2cc(C)cc5c2P4(=S)c2c(cc(C)cc2O3)O5)cc1.Cc1ccc(N2c3cc(C)cc4c3P3(=S)c5c(cc(C)cc5Oc5cc6c(c2c53)-c2ccccc2C6(c2ccccc2)c2ccccc2)O4)cc1.Cc1ccc2c(c1)Oc1cc(C)c3c4c1N2c1ccc(C)c2c1P4(=S)c1c(cc(C)cc1O3)O2.S=P12c3c4cccc3Oc3ccc5c(c31)N(c1ccccc1O5)c1cccc(c12)O4
InChIInChI=1S/C48H50NO2PS.C46H32NO2PS.C38H35N2O2PS.C28H22NO6PS.C28H20NO3PS.C24H12NO3PS/c1-45(2,3)27-21-34-42-36(23-27)50-38-25-29(47(7,8)9)26-39-44(38)52(42,53)43-35(22-28(46(4,5)6)24-37(43)51-39)49(34)41-32-19-15-13-17-30(32)40(48(10,11)12)31-18-14-16-20-33(31)41;1-27-18-20-32(21-19-27)47-36-22-28(2)23-37-43(36)50(51)44-38(48-37)24-29(3)25-39(44)49-40-26-35-41(42(47)45(40)50)33-16-10-11-17-34(33)46(35,30-12-6-4-7-13-30)31-14-8-5-9-15-31;1-22-8-12-26(13-9-22)39(27-14-10-23(2)11-15-27)28-20-30-36-34(21-28)42-33-19-25(4)18-32-37(33)43(36,44)35-29(40(30)38(5,6)7)16-24(3)17-31(35)41-32;1-31-17-6-4-16(5-7-17)29-20-8-15(14-30)9-22-26(20)36(37)27-21(29)10-18(32-2)11-23(27)35-25-13-19(33-3)12-24(34-22)28(25)36;1-13-5-7-17-19(9-13)30-20-12-16(4)25-28-23(20)29(17)18-8-6-15(3)24-26(18)33(28,34)27-21(31-24)10-14(2)11-22(27)32-25;30-29-22-14-6-3-8-17(22)27-18-9-4-10-19(23(18)29)28-20-12-11-16-21(24(20)29)25(14)13-5-1-2-7-15(13)26-16/h13-26H,1-12H3;4-26H,1-3H3;8-21H,1-7H3;4-13,30H,14H2,1-3H3;5-12H,1-4H3;1-12H
InChIKeyZWWVAAWHPIAUTN-UHFFFAOYSA-N
XLogP50.54
TPSA199.82 Ų
H-Bond Donors1
H-Bond Acceptors31
Rotatable Bonds12
Heavy Atoms249
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003482.98
LogP ≤ 550.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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What is the IUPAC name of 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 162242513) is 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is CC(C)(C)c1cc2c3c(c1)Oc1cc(C(C)(C)C)cc4c1P3(=S)c1c(cc(C(C)(C)C)cc1N4c1c3ccccc3c(C(C)(C)C)c3ccccc13)O2.COc1ccc(N2c3cc(CO)cc4c3P3(=S)c5c(cc(OC)cc5Oc5cc(OC)cc2c53)O4)cc1.Cc1ccc(N(c2ccc(C)cc2)c2cc3c4c(c2)N(C(C)(C)C)c2cc(C)cc5c2P4(=S)c2c(cc(C)cc2O3)O5)cc1.Cc1ccc(N2c3cc(C)cc4c3P3(=S)c5c(cc(C)cc5Oc5cc6c(c2c53)-c2ccccc2C6(c2ccccc2)c2ccccc2)O4)cc1.Cc1ccc2c(c1)Oc1cc(C)c3c4c1N2c1ccc(C)c2c1P4(=S)c1c(cc(C)cc1O3)O2.S=P12c3c4cccc3Oc3ccc5c(c31)N(c1ccccc1O5)c1cccc(c12)O4.
What is the InChIKey of 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is ZWWVAAWHPIAUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50NO2PS.C46H32NO2PS.C38H35N2O2PS.C28H22NO6PS.C28H20NO3PS.C24H12NO3PS/c1-45(2,3)27-21-34-42-36(23-27)50-38-25-29(47(7,8)9)26-39-44(38)52(42,53)43-35(22-28(46(4,5)6)24-37(43)51-39)49(34)41-32-19-15-13-17-30(32)40(48(10,11)12)31-18-14-16-20-33(31)41;1-27-18-20-32(21-19-27)47-36-22-28(2)23-37-43(36)50(51)44-38(48-37)24-29(3)25-39(44)49-40-26-35-41(42(47)45(40)50)33-16-10-11-17-34(33)46(35,30-12-6-4-7-13-30)31-14-8-5-9-15-31;1-22-8-12-26(13-9-22)39(27-14-10-23(2)11-15-27)28-20-30-36-34(21-28)42-33-19-25(4)18-32-37(33)43(36,44)35-29(40(30)38(5,6)7)16-24(3)17-31(35)41-32;1-31-17-6-4-16(5-7-17)29-20-8-15(14-30)9-22-26(20)36(37)27-21(29)10-18(32-2)11-23(27)35-25-13-19(33-3)12-24(34-22)28(25)36;1-13-5-7-17-19(9-13)30-20-12-16(4)25-28-23(20)29(17)18-8-6-15(3)24-26(18)33(28,34)27-21(31-24)10-14(2)11-22(27)32-25;30-29-22-14-6-3-8-17(22)27-18-9-4-10-19(23(18)29)28-20-12-11-16-21(24(20)29)25(14)13-5-1-2-7-15(13)26-16/h13-26H,1-12H3;4-26H,1-3H3;8-21H,1-7H3;4-13,30H,14H2,1-3H3;5-12H,1-4H3;1-12H.
What are the key properties of 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene?
22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 3482.98 g/mol, XLogP of 50.54, 12 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 22-tert-butyl-11,17-dimethyl-N,N-bis(4-methylphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaen-5-amine;[11,17-dimethoxy-22-(4-methoxyphenyl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaen-5-yl]methanol;18,24-dimethyl-29-(4-methylphenyl)-11,11-diphenyl-1-sulfanylidene-15,21-dioxa-29-aza-1λ5-phosphaoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5,7,9,12,16,18,20(28),22,24,26-dodecaene;1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5,7,9,13,17,19,21(29),23,25,27-dodecaene;8,14,19,24-tetramethyl-1-sulfanylidene-11,16,22-trioxa-4-aza-1λ5-phosphaoctacyclo[15.11.1.02,15.03,12.04,27.05,10.021,29.023,28]nonacosa-2(15),3(12),5(10),6,8,13,17,19,21(29),23,25,27-dodecaene;5,11,17-tritert-butyl-22-(10-tert-butylanthracen-9-yl)-1-sulfanylidene-8,14-dioxa-22-aza-1λ5-phosphahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 162242513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).