19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene

C180H108N10O8P6S6 — CID 162022332

IUPAC19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene
SMILESCC1(C)c2ccccc2N2c3cccc4c3P3(=S)c5c(ccc1c52)Oc1cc2c5c6c(cc2c(c13)N4c1ccccc1)Oc1ccc2c3c1P6(=S)c1c(cccc1N5c1ccccc1)N3c1ccccc1C2(C)C.S=P12c3c4cccc3N(c3ccccc3)c3cc(-c5ccccc5)cc(c31)N(c1ccccc1)c1c2c(cc2c3c5c(cc12)Oc1cccc2c1P5(=S)c1c(cc(-c5ccccc5)cc1N3c1ccccc1)N2c1ccccc1)O4.S=P12c3c4cccc3Oc3cc5c6c7c(cc5c(c31)N(c1ccccc1)c1cccc(c12)O4)Oc1cccc2c1P7(=S)c1c(cccc1N6c1ccccc1)O2
InChIInChI=1S/C70H42N4O2P2S2.C64H42N4O2P2S2.C46H24N2O4P2S2/c79-77-65-55-37-45(43-21-7-1-8-22-43)39-57(65)73(49-29-15-5-16-30-49)63-51-41-62-70-64(52(51)42-61(69(63)77)75-59-35-19-33-53(67(59)77)71(55)47-25-11-3-12-26-47)74(50-31-17-6-18-32-50)58-40-46(44-23-9-2-10-24-44)38-56-66(58)78(70,80)68-54(34-20-36-60(68)76-62)72(56)48-27-13-4-14-28-48;1-63(2)39-21-11-13-23-43(39)67-47-27-15-25-45-57(47)71(73)59-49(31-29-41(63)55(59)67)69-51-33-38-37(53(61(51)71)65(45)35-17-7-5-8-18-35)34-52-62-54(38)66(36-19-9-6-10-20-36)46-26-16-28-48-58(46)72(62,74)60-50(70-52)32-30-42-56(60)68(48)44-24-14-12-22-40(44)64(42,3)4;55-53-41-29-15-7-17-31(41)49-33-19-9-21-35(43(33)53)51-37-24-28-27(39(45(37)53)47(29)25-11-3-1-4-12-25)23-38-46-40(28)48(26-13-5-2-6-14-26)30-16-8-18-32-42(30)54(46,56)44-34(50-32)20-10-22-36(44)52-38/h1-42H;5-34H,1-4H3;1-24H
InChIKeyYUXGAZTVFIXGIG-UHFFFAOYSA-N
MW2917.15 g/mol
LogP42.34
Rot. Bonds10

About 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene

19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene (PubChem CID 162022332) has the molecular formula C180H108N10O8P6S6 and a molecular weight of 2917.15 g/mol. Its IUPAC name is 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene.

Molecular Properties

Compound Name19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene
PubChem CID162022332
Molecular FormulaC180H108N10O8P6S6
Molecular Weight2917.15 g/mol
Exact Mass2914.51
IUPAC Name19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene
SMILESCC1(C)c2ccccc2N2c3cccc4c3P3(=S)c5c(ccc1c52)Oc1cc2c5c6c(cc2c(c13)N4c1ccccc1)Oc1ccc2c3c1P6(=S)c1c(cccc1N5c1ccccc1)N3c1ccccc1C2(C)C.S=P12c3c4cccc3N(c3ccccc3)c3cc(-c5ccccc5)cc(c31)N(c1ccccc1)c1c2c(cc2c3c5c(cc12)Oc1cccc2c1P5(=S)c1c(cc(-c5ccccc5)cc1N3c1ccccc1)N2c1ccccc1)O4.S=P12c3c4cccc3Oc3cc5c6c7c(cc5c(c31)N(c1ccccc1)c1cccc(c12)O4)Oc1cccc2c1P7(=S)c1c(cccc1N6c1ccccc1)O2
InChIInChI=1S/C70H42N4O2P2S2.C64H42N4O2P2S2.C46H24N2O4P2S2/c79-77-65-55-37-45(43-21-7-1-8-22-43)39-57(65)73(49-29-15-5-16-30-49)63-51-41-62-70-64(52(51)42-61(69(63)77)75-59-35-19-33-53(67(59)77)71(55)47-25-11-3-12-26-47)74(50-31-17-6-18-32-50)58-40-46(44-23-9-2-10-24-44)38-56-66(58)78(70,80)68-54(34-20-36-60(68)76-62)72(56)48-27-13-4-14-28-48;1-63(2)39-21-11-13-23-43(39)67-47-27-15-25-45-57(47)71(73)59-49(31-29-41(63)55(59)67)69-51-33-38-37(53(61(51)71)65(45)35-17-7-5-8-18-35)34-52-62-54(38)66(36-19-9-6-10-20-36)46-26-16-28-48-58(46)72(62,74)60-50(70-52)32-30-42-56(60)68(48)44-24-14-12-22-40(44)64(42,3)4;55-53-41-29-15-7-17-31(41)49-33-19-9-21-35(43(33)53)51-37-24-28-27(39(45(37)53)47(29)25-11-3-1-4-12-25)23-38-46-40(28)48(26-13-5-2-6-14-26)30-16-8-18-32-42(30)54(46,56)44-34(50-32)20-10-22-36(44)52-38/h1-42H;5-34H,1-4H3;1-24H
InChIKeyYUXGAZTVFIXGIG-UHFFFAOYSA-N
XLogP42.34
TPSA106.24 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds10
Heavy Atoms210
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002917.15
LogP ≤ 542.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene?
The IUPAC name of 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene (CID 162022332) is 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene.
What is the SMILES notation for 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene?
The canonical SMILES for 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene is CC1(C)c2ccccc2N2c3cccc4c3P3(=S)c5c(ccc1c52)Oc1cc2c5c6c(cc2c(c13)N4c1ccccc1)Oc1ccc2c3c1P6(=S)c1c(cccc1N5c1ccccc1)N3c1ccccc1C2(C)C.S=P12c3c4cccc3N(c3ccccc3)c3cc(-c5ccccc5)cc(c31)N(c1ccccc1)c1c2c(cc2c3c5c(cc12)Oc1cccc2c1P5(=S)c1c(cc(-c5ccccc5)cc1N3c1ccccc1)N2c1ccccc1)O4.S=P12c3c4cccc3Oc3cc5c6c7c(cc5c(c31)N(c1ccccc1)c1cccc(c12)O4)Oc1cccc2c1P7(=S)c1c(cccc1N6c1ccccc1)O2.
What is the InChIKey of 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene?
The InChIKey is YUXGAZTVFIXGIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N4O2P2S2.C64H42N4O2P2S2.C46H24N2O4P2S2/c79-77-65-55-37-45(43-21-7-1-8-22-43)39-57(65)73(49-29-15-5-16-30-49)63-51-41-62-70-64(52(51)42-61(69(63)77)75-59-35-19-33-53(67(59)77)71(55)47-25-11-3-12-26-47)74(50-31-17-6-18-32-50)58-40-46(44-23-9-2-10-24-44)38-56-66(58)78(70,80)68-54(34-20-36-60(68)76-62)72(56)48-27-13-4-14-28-48;1-63(2)39-21-11-13-23-43(39)67-47-27-15-25-45-57(47)71(73)59-49(31-29-41(63)55(59)67)69-51-33-38-37(53(61(51)71)65(45)35-17-7-5-8-18-35)34-52-62-54(38)66(36-19-9-6-10-20-36)46-26-16-28-48-58(46)72(62,74)60-50(70-52)32-30-42-56(60)68(48)44-24-14-12-22-40(44)64(42,3)4;55-53-41-29-15-7-17-31(41)49-33-19-9-21-35(43(33)53)51-37-24-28-27(39(45(37)53)47(29)25-11-3-1-4-12-25)23-38-46-40(28)48(26-13-5-2-6-14-26)30-16-8-18-32-42(30)54(46,56)44-34(50-32)20-10-22-36(44)52-38/h1-42H;5-34H,1-4H3;1-24H.
What are the key properties of 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene?
19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene has a molecular weight of 2917.15 g/mol, XLogP of 42.34, 10 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 19,38-diphenyl-6,31-bis(sulfanylidene)-13,24,40,42-tetraoxa-19,38-diaza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14,16,18(41),20,22,25,27,29,32(37),33,35-heptadecaene;13,16,19,35,38,40-hexakis-phenyl-6,31-bis(sulfanylidene)-24,42-dioxa-13,19,38,40-tetraza-6λ5,31λ5-diphosphadodecacyclo[21.15.1.14,8.16,14.129,33.02,21.05,20.07,12.025,30.031,39.032,37.018,41]dotetraconta-1(39),2,4,7(12),8,10,14(41),15,17,20,22,25,27,29,32,34,36-heptadecaene;10,10,37,37-tetramethyl-27,54-diphenyl-20,47-bis(sulfanylidene)-5,32-dioxa-17,27,44,54-tetraza-20λ5,47λ5-diphosphahexadecacyclo[29.23.1.14,20.02,29.06,19.09,18.011,16.017,22.021,26.033,46.036,45.038,43.044,49.047,55.048,53.028,56]hexapentaconta-1(55),2,4(56),6(19),7,9(18),11,13,15,21(26),22,24,28,30,33(46),34,36(45),38,40,42,48(53),49,51-tricosaene is sourced from PubChem (CID 162022332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).