15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene

C182H118N12O2S2 — CID 158952711

IUPAC15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
SMILESCC1(C)c2ccccc2-c2oc3c(c21)c1ccccc1c1c2ccccc2n(-c2nc(-c4ccccc4)c4ccccc4n2)c31.CC1(C)c2ccccc2-c2oc3c(ccc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21.CC1(C)c2ccccc2-c2sc3c(ccc4c5cc(-c6ccccc6)ccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21.CC1(C)c2ccccc2-c2sc3c(ccc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21
InChIInChI=1S/C49H31N3O.C49H31N3S.C43H29N3S.C41H27N3O/c2*1-49(2)40-22-12-10-20-34(40)46-43(49)36-25-24-33-39-26-37-31-18-8-6-16-29(31)30-17-7-9-19-32(30)38(37)27-42(39)52(45(33)47(36)53-46)48-50-41-23-13-11-21-35(41)44(51-48)28-14-4-3-5-15-28;1-43(2)34-19-11-9-17-30(34)40-37(43)32-23-22-29-33-25-28(26-13-5-3-6-14-26)21-24-36(33)46(39(29)41(32)47-40)42-44-35-20-12-10-18-31(35)38(45-42)27-15-7-4-8-16-27;1-41(2)30-21-11-8-18-27(30)38-35(41)34-26-17-7-6-16-25(26)33-29-20-10-13-23-32(29)44(37(33)39(34)45-38)40-42-31-22-12-9-19-28(31)36(43-40)24-14-4-3-5-15-24/h2*3-27H,1-2H3;3-25H,1-2H3;3-23H,1-2H3
InChIKeyJLQADNRSHNCNOA-UHFFFAOYSA-N
MW2569.16 g/mol
LogP48.46
Rot. Bonds9

About 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene

15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene (PubChem CID 158952711) has the molecular formula C182H118N12O2S2 and a molecular weight of 2569.16 g/mol. Its IUPAC name is 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene.

Molecular Properties

Compound Name15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
PubChem CID158952711
Molecular FormulaC182H118N12O2S2
Molecular Weight2569.16 g/mol
Exact Mass2566.89
IUPAC Name15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
SMILESCC1(C)c2ccccc2-c2oc3c(c21)c1ccccc1c1c2ccccc2n(-c2nc(-c4ccccc4)c4ccccc4n2)c31.CC1(C)c2ccccc2-c2oc3c(ccc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21.CC1(C)c2ccccc2-c2sc3c(ccc4c5cc(-c6ccccc6)ccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21.CC1(C)c2ccccc2-c2sc3c(ccc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21
InChIInChI=1S/C49H31N3O.C49H31N3S.C43H29N3S.C41H27N3O/c2*1-49(2)40-22-12-10-20-34(40)46-43(49)36-25-24-33-39-26-37-31-18-8-6-16-29(31)30-17-7-9-19-32(30)38(37)27-42(39)52(45(33)47(36)53-46)48-50-41-23-13-11-21-35(41)44(51-48)28-14-4-3-5-15-28;1-43(2)34-19-11-9-17-30(34)40-37(43)32-23-22-29-33-25-28(26-13-5-3-6-14-26)21-24-36(33)46(39(29)41(32)47-40)42-44-35-20-12-10-18-31(35)38(45-42)27-15-7-4-8-16-27;1-41(2)30-21-11-8-18-27(30)38-35(41)34-26-17-7-6-16-25(26)33-29-20-10-13-23-32(29)44(37(33)39(34)45-38)40-42-31-22-12-9-19-28(31)36(43-40)24-14-4-3-5-15-24/h2*3-27H,1-2H3;3-25H,1-2H3;3-23H,1-2H3
InChIKeyJLQADNRSHNCNOA-UHFFFAOYSA-N
XLogP48.46
TPSA149.12 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds9
Heavy Atoms198
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002569.16
LogP ≤ 548.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene with MolForge

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Related Compounds

15,15-dimethyl-6-(3-phenylphenyl)-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene
CID 118602162
3-(4,6-diphenylquinazolin-2-yl)-15,15-dimethyl-23-oxa-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 118602121
7,21-diphenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,14(22),15,17,19-decaene;7-naphthalen-1-yl-21-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,21-diazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4(9),5,7,11,14(22),15,17,19-decaene;25-phenyl-3-(4-phenylquinazolin-2-yl)-27-thia-3,25-diazaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.019,24]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),19,21,23-dodecaene;13-phenyl-18-(4-phenylquinazolin-2-yl)-15-thia-13,18-diazanonacyclo[17.16.0.02,17.05,16.06,14.07,12.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),7,9,11,20,22,24,26,28,30,32,34-hexadecaene
CID 160719137
11,11-dimethyl-27-(4-phenylquinazolin-2-yl)-3-oxa-27-azaheptacyclo[14.11.0.02,13.04,12.05,10.017,26.020,25]heptacosa-1(16),2(13),4(12),5,7,9,14,17(26),18,20,22,24-dodecaene
CID 118602137
21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene;15,15-dimethyl-3-quinazolin-2-yl-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)quinazolin-2-yl]carbazole;15-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3,15-diazahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4,6,8,11,14(22),16,18,20-decaene
CID 165073368
3,3-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azaheptacyclo[14.11.0.02,14.04,13.07,12.017,25.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(25),19,21,23,26-dodecaene
CID 118602146
18,18-dimethyl-9-(4-phenylquinazolin-2-yl)-9-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 122464922
7,7-dimethyl-18-phenyl-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene
CID 118602496
21,21-dimethyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602265
1-[3-(9,9-dimethylfluoren-4-yl)phenyl]-6-phenyl-9-(4-phenylquinazolin-2-yl)carbazole
CID 148655486
3-[4-(9,9-dimethylfluoren-2-yl)quinazolin-2-yl]-24,24-dimethyl-3-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 154593202
21,21-dimethyl-3-(6-naphthalen-1-yl-4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,14(22),15,17,19-decaene
CID 118602246

Frequently Asked Questions

What is the IUPAC name of 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?
The IUPAC name of 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene (CID 158952711) is 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene.
What is the SMILES notation for 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?
The canonical SMILES for 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene is CC1(C)c2ccccc2-c2oc3c(c21)c1ccccc1c1c2ccccc2n(-c2nc(-c4ccccc4)c4ccccc4n2)c31.CC1(C)c2ccccc2-c2oc3c(ccc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21.CC1(C)c2ccccc2-c2sc3c(ccc4c5cc(-c6ccccc6)ccc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21.CC1(C)c2ccccc2-c2sc3c(ccc4c5cc6c7ccccc7c7ccccc7c6cc5n(-c5nc(-c6ccccc6)c6ccccc6n5)c43)c21.
What is the InChIKey of 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?
The InChIKey is JLQADNRSHNCNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3O.C49H31N3S.C43H29N3S.C41H27N3O/c2*1-49(2)40-22-12-10-20-34(40)46-43(49)36-25-24-33-39-26-37-31-18-8-6-16-29(31)30-17-7-9-19-32(30)38(37)27-42(39)52(45(33)47(36)53-46)48-50-41-23-13-11-21-35(41)44(51-48)28-14-4-3-5-15-28;1-43(2)34-19-11-9-17-30(34)40-37(43)32-23-22-29-33-25-28(26-13-5-3-6-14-26)21-24-36(33)46(39(29)41(32)47-40)42-44-35-20-12-10-18-31(35)38(45-42)27-15-7-4-8-16-27;1-41(2)30-21-11-8-18-27(30)38-35(41)34-26-17-7-6-16-25(26)33-29-20-10-13-23-32(29)44(37(33)39(34)45-38)40-42-31-22-12-9-19-28(31)36(43-40)24-14-4-3-5-15-24/h2*3-27H,1-2H3;3-25H,1-2H3;3-23H,1-2H3.
What are the key properties of 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene?
15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene has a molecular weight of 2569.16 g/mol, XLogP of 48.46, 9 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 15,15-dimethyl-7-phenyl-3-(4-phenylquinazolin-2-yl)-23-thia-3-azahexacyclo[11.10.0.02,10.04,9.014,22.016,21]tricosa-1(13),2(10),4(9),5,7,11,14(22),16,18,20-decaene;19,19-dimethyl-3-(4-phenylquinazolin-2-yl)-27-oxa-3-azaheptacyclo[15.10.0.02,10.04,9.011,16.018,26.020,25]heptacosa-1(17),2(10),4,6,8,11,13,15,18(26),20,22,24-dodecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-oxa-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene;7,7-dimethyl-18-(4-phenylquinazolin-2-yl)-15-thia-18-azanonacyclo[17.16.0.02,17.05,16.06,14.08,13.021,34.022,27.028,33]pentatriaconta-1(19),2(17),3,5(16),6(14),8,10,12,20,22,24,26,28,30,32,34-hexadecaene is sourced from PubChem (CID 158952711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).