CID 165103401

C288H224N16O14S18 — CID 165103401

IUPAC—
SMILESCCn1c(=C(C#N)C#N)s/c(=C\c2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(/C=c3\sc(=C(C#N)C#N)n(CC)c3=O)cc2C42CCCCC2)c1=O.N#CC(C#N)=Cc1cc2c(s1)-c1cc3c(cc1C21CCCCC1)-c1sc(C=C(C#N)C#N)cc1C31CCCCC1.N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)-c1cc4c(cc1C31CCCCC1)-c1sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc1C41CCCCC1)C2=O.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2C42CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc2C42CCCCC2)C(=O)C2CC3CCCCC3CC12.S=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C=C3C(=S)c5ccccc5C3=S)cc2C42CCCCC2)C(=S)c2ccccc21
InChIInChI=1S/C62H42O4S2.C52H56N2O4S2.C50H30N4O4S2.C46H34S6.C44H36N6O2S4.C34H26N4S2/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-53-59(67-41)47-32-52-48(31-51(47)61(53)15-7-1-8-16-61)60-54(62(52)17-9-2-10-18-62)30-42(68-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66;55-45-31-19-27-11-3-4-12-28(27)20-32(31)46(56)43(45)53-41-25-39-49(59-41)35-24-38-36(23-37(35)51(39)15-7-1-8-16-51)50-40(52(38)17-9-2-10-18-52)26-42(60-50)54-44-47(57)33-21-29-13-5-6-14-30(29)22-34(33)48(44)58;51-21-25-11-31-32(12-26(25)22-52)44(56)37(43(31)55)15-29-17-41-47(59-29)35-20-40-36(19-39(35)49(41)7-3-1-4-8-49)48-42(50(40)9-5-2-6-10-50)18-30(60-48)16-38-45(57)33-13-27(23-53)28(24-54)14-34(33)46(38)58;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-37-43(51-25)31-24-36-32(23-35(31)45(37)15-7-1-8-16-45)44-38(46(36)17-9-2-10-18-46)22-26(52-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;1-3-49-39(51)35(55-41(49)25(21-45)22-46)17-27-15-33-37(53-27)29-19-32-30(20-31(29)43(33)11-7-5-8-12-43)38-34(44(32)13-9-6-10-14-44)16-28(54-38)18-36-40(52)50(4-2)42(56-36)26(23-47)24-48;35-17-21(18-36)11-23-13-29-31(39-23)25-16-28-26(15-27(25)33(29)7-3-1-4-8-33)32-30(34(28)9-5-2-6-10-34)14-24(40-32)12-22(19-37)20-38/h3-6,11-14,19-32H,1-2,7-10,15-18H2;23-34H,1-22H2;11-20H,1-10H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;15-20H,3-14H2,1-2H3;11-16H,1-10H2/b;;;;35-17-,36-18-;
InChIKeyJGAQQBKCDGVIGV-PQWBJLCNSA-N
MW4710.26 g/mol
LogP68.16
Rot. Bonds14

About CID 165103401

CID 165103401 (PubChem CID 165103401) has the molecular formula C288H224N16O14S18 and a molecular weight of 4710.26 g/mol.

Molecular Properties

Compound NameCID 165103401
PubChem CID165103401
Molecular FormulaC288H224N16O14S18
Molecular Weight4710.26 g/mol
Exact Mass4705.23
IUPAC Name—
SMILESCCn1c(=C(C#N)C#N)s/c(=C\c2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(/C=c3\sc(=C(C#N)C#N)n(CC)c3=O)cc2C42CCCCC2)c1=O.N#CC(C#N)=Cc1cc2c(s1)-c1cc3c(cc1C21CCCCC1)-c1sc(C=C(C#N)C#N)cc1C31CCCCC1.N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)-c1cc4c(cc1C31CCCCC1)-c1sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc1C41CCCCC1)C2=O.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2C42CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc2C42CCCCC2)C(=O)C2CC3CCCCC3CC12.S=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C=C3C(=S)c5ccccc5C3=S)cc2C42CCCCC2)C(=S)c2ccccc21
InChIInChI=1S/C62H42O4S2.C52H56N2O4S2.C50H30N4O4S2.C46H34S6.C44H36N6O2S4.C34H26N4S2/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-53-59(67-41)47-32-52-48(31-51(47)61(53)15-7-1-8-16-61)60-54(62(52)17-9-2-10-18-62)30-42(68-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66;55-45-31-19-27-11-3-4-12-28(27)20-32(31)46(56)43(45)53-41-25-39-49(59-41)35-24-38-36(23-37(35)51(39)15-7-1-8-16-51)50-40(52(38)17-9-2-10-18-52)26-42(60-50)54-44-47(57)33-21-29-13-5-6-14-30(29)22-34(33)48(44)58;51-21-25-11-31-32(12-26(25)22-52)44(56)37(43(31)55)15-29-17-41-47(59-29)35-20-40-36(19-39(35)49(41)7-3-1-4-8-49)48-42(50(40)9-5-2-6-10-50)18-30(60-48)16-38-45(57)33-13-27(23-53)28(24-54)14-34(33)46(38)58;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-37-43(51-25)31-24-36-32(23-35(31)45(37)15-7-1-8-16-45)44-38(46(36)17-9-2-10-18-46)22-26(52-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;1-3-49-39(51)35(55-41(49)25(21-45)22-46)17-27-15-33-37(53-27)29-19-32-30(20-31(29)43(33)11-7-5-8-12-43)38-34(44(32)13-9-6-10-14-44)16-28(54-38)18-36-40(52)50(4-2)42(56-36)26(23-47)24-48;35-17-21(18-36)11-23-13-29-31(39-23)25-16-28-26(15-27(25)33(29)7-3-1-4-8-33)32-30(34(28)9-5-2-6-10-34)14-24(40-32)12-22(19-37)20-38/h3-6,11-14,19-32H,1-2,7-10,15-18H2;23-34H,1-22H2;11-20H,1-10H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;15-20H,3-14H2,1-2H3;11-16H,1-10H2/b;;;;35-17-,36-18-;
InChIKeyJGAQQBKCDGVIGV-PQWBJLCNSA-N
XLogP68.16
TPSA559.04 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds14
Heavy Atoms336
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004710.26
LogP ≤ 568.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

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Related Compounds

2-[[10-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[10-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[10-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[10-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[10-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 165064104
2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[4-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[11-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-4-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione
CID 165110982
CID 165025305
CID 165025305
CID 165103742
CID 165103742
2-[(2Z)-2-[[16-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[(2Z)-2-[[16-[(Z)-[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[16-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[16-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]imino-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[16-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]indene-1,2-dione
CID 165100394
2-[[6-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]indene-1,3-dithione;N-[5-[6-[5-[[cyano(isocyano)methylidene]amino]thiophen-2-yl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]thiophen-2-yl]-1-isocyanomethanimidoyl cyanide;2-[[6-[(5,6-difluoro-1,3-dioxoinden-2-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,6-difluoroindene-1,3-dione;2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[[6-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]imino]-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[6-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]anthracene-1,3-dione;2-[[6-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-17,17-dimethyl-3,7,10,13-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione
CID 164978503
CID 165009334
CID 165009334
(2Z)-2-[(5Z)-5-[[16-[(Z)-[(2E)-2-[cyano(isocyano)methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]methyl]spiro[5,17-dithiapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2(10),3,6,8,13,15,18-octaene-11,1'-cyclohexane]-6-yl]methylidene]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]-2-isocyanoacetonitrile
CID 164759457
2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-14,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 167051037
2-[[4-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dithione;2-[[4-[(5,6-dicyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;2-[4-[(1,3-dioxo-3a,4,5,6,7,7a-hexahydroinden-2-ylidene)amino]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]imino-3a,4,5,6,7,7a-hexahydroindene-1,3-dione;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,3-dione;(3Z)-3-[[4-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]indene-1,2-dione;(3Z)-3-[[4-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]spiro[3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene-10,1'-cyclohexane]-11-yl]methylidene]-6-(trifluoromethyl)indene-1,2-dione
CID 164970547
2-[[10-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclohexane]-4-yl]methylidene]indene-1,3-dione
CID 164759280
2-[[14-(dicyanomethylideneamino)-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-3-oxoinden-2-ylidene]amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3-oxoinden-1-ylidene]propanedinitrile;(3Z)-3-[[6-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-14-yl]methylidene]-5,7-difluoroindene-1,2-dione;2-[[14-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[14-[(1,3-dioxocyclopenta[b]anthracen-2-ylidene)methyl]-7,7,17,17-tetramethyl-3,10,13-trithiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]cyclopenta[b]anthracene-1,3-dione
CID 165075554

Frequently Asked Questions

What is the IUPAC name of CID 165103401?
The IUPAC name of CID 165103401 (CID 165103401) is not available.
What is the SMILES notation for CID 165103401?
The canonical SMILES for CID 165103401 is CCn1c(=C(C#N)C#N)s/c(=C\c2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(/C=c3\sc(=C(C#N)C#N)n(CC)c3=O)cc2C42CCCCC2)c1=O.N#CC(C#N)=Cc1cc2c(s1)-c1cc3c(cc1C21CCCCC1)-c1sc(C=C(C#N)C#N)cc1C31CCCCC1.N#Cc1cc2c(cc1C#N)C(=O)C(=Cc1cc3c(s1)-c1cc4c(cc1C31CCCCC1)-c1sc(C=C3C(=O)c5cc(C#N)c(C#N)cc5C3=O)cc1C41CCCCC1)C2=O.O=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C=C3C(=O)c5cc6cc7ccccc7cc6cc5C3=O)cc2C42CCCCC2)C(=O)c2cc3cc4ccccc4cc3cc21.O=C1C(=Nc2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(N=C3C(=O)C5CC6CCCCC6CC5C3=O)cc2C42CCCCC2)C(=O)C2CC3CCCCC3CC12.S=C1C(=Cc2cc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C=C3C(=S)c5ccccc5C3=S)cc2C42CCCCC2)C(=S)c2ccccc21.
What is the InChIKey of CID 165103401?
The InChIKey is JGAQQBKCDGVIGV-PQWBJLCNSA-N. The full InChI is InChI=1S/C62H42O4S2.C52H56N2O4S2.C50H30N4O4S2.C46H34S6.C44H36N6O2S4.C34H26N4S2/c63-55-43-23-37-19-33-11-3-4-12-34(33)20-38(37)24-44(43)56(64)49(55)27-41-29-53-59(67-41)47-32-52-48(31-51(47)61(53)15-7-1-8-16-61)60-54(62(52)17-9-2-10-18-62)30-42(68-60)28-50-57(65)45-25-39-21-35-13-5-6-14-36(35)22-40(39)26-46(45)58(50)66;55-45-31-19-27-11-3-4-12-28(27)20-32(31)46(56)43(45)53-41-25-39-49(59-41)35-24-38-36(23-37(35)51(39)15-7-1-8-16-51)50-40(52(38)17-9-2-10-18-52)26-42(60-50)54-44-47(57)33-21-29-13-5-6-14-30(29)22-34(33)48(44)58;51-21-25-11-31-32(12-26(25)22-52)44(56)37(43(31)55)15-29-17-41-47(59-29)35-20-40-36(19-39(35)49(41)7-3-1-4-8-49)48-42(50(40)9-5-2-6-10-50)18-30(60-48)16-38-45(57)33-13-27(23-53)28(24-54)14-34(33)46(38)58;47-39-27-11-3-4-12-28(27)40(48)33(39)19-25-21-37-43(51-25)31-24-36-32(23-35(31)45(37)15-7-1-8-16-45)44-38(46(36)17-9-2-10-18-46)22-26(52-44)20-34-41(49)29-13-5-6-14-30(29)42(34)50;1-3-49-39(51)35(55-41(49)25(21-45)22-46)17-27-15-33-37(53-27)29-19-32-30(20-31(29)43(33)11-7-5-8-12-43)38-34(44(32)13-9-6-10-14-44)16-28(54-38)18-36-40(52)50(4-2)42(56-36)26(23-47)24-48;35-17-21(18-36)11-23-13-29-31(39-23)25-16-28-26(15-27(25)33(29)7-3-1-4-8-33)32-30(34(28)9-5-2-6-10-34)14-24(40-32)12-22(19-37)20-38/h3-6,11-14,19-32H,1-2,7-10,15-18H2;23-34H,1-22H2;11-20H,1-10H2;3-6,11-14,19-24H,1-2,7-10,15-18H2;15-20H,3-14H2,1-2H3;11-16H,1-10H2/b;;;;35-17-,36-18-;.
What are the key properties of CID 165103401?
CID 165103401 has a molecular weight of 4710.26 g/mol, XLogP of 68.16, 14 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165103401 is sourced from PubChem (CID 165103401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).