CID 165072158

C240H176N24O8S26 — CID 165072158

IUPAC—
SMILESS=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=S)c8ccccc8C7=S)sc65)c4C34CCCCC4)C23CCCCC3)C(=S)c2ccccc21.[C-]#[N+]/C(C#N)=C\c1cc2sc3c4c(sc3c2s1)C1=C(C=C(/C=C(\C#N)[N+]#[C-])C12CCCCC2)C41CCCCC1.[C-]#[N+]C(=Cc1cc(OCCC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(C=C(C#N)C#N)cc7OCCC)sc65)c4C34CCCCC4)C23CCCCC3)s1)[N+]#[C-].[C-]#[N+]C(C#N)=Nc1cc(OC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(N=C(C#N)[N+]#[C-])cc7OC)sc65)c4C34CCCCC4)C23CCCCC3)s1.[C-]#[N+]C(C#N)=Nc1cc2sc3c4c(sc3c2s1)C1=C(C=C(/N=C(\C#N)[N+]#[C-])C12CCCCC2)C41CCCCC1.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)sc65)c4C34CCCCC4)C13CCCCC3)C2=O
InChIInChI=1S/C48H28N4O4S3.C46H40N4O2S5.C44H32S7.C40H30N6O2S5.C32H24N4S3.C30H22N6S3/c1-51-34-19-29-30(20-35(34)52-2)42(56)31(41(29)55)15-25-16-33-37(47(25)9-5-3-6-10-47)44-38(48(33)11-7-4-8-12-48)45-46(59-44)43-36(58-45)18-26(57-43)17-32-39(53)27-13-23(21-49)24(22-50)14-28(27)40(32)54;1-5-17-51-32-21-29(22-36(49-3)50-4)53-39(32)31-23-30-37(46(31)15-11-8-12-16-46)42-38(45(30)13-9-7-10-14-45)43-44(57-42)41-35(56-43)24-34(55-41)40-33(52-18-6-2)20-28(54-40)19-27(25-47)26-48;45-35-25-11-3-4-12-26(25)36(46)29(35)19-23-20-31-33(43(23)15-7-1-8-16-43)40-34(44(31)17-9-2-10-18-44)41-42(51-40)39-32(50-41)22-24(49-39)21-30-37(47)27-13-5-6-14-28(27)38(30)48;1-43-27(19-41)45-29-16-23(47-3)33(51-29)22-15-21-31(40(22)13-9-6-10-14-40)36-32(39(21)11-7-5-8-12-39)37-38(53-36)35-26(50-37)18-25(49-35)34-24(48-4)17-30(52-34)46-28(20-42)44-2;1-35-20(17-33)13-19-14-23-25(31(19)9-5-3-6-10-31)28-26(32(23)11-7-4-8-12-32)29-30(39-28)27-24(38-29)16-22(37-27)15-21(18-34)36-2;1-33-20(15-31)35-19-13-17-23(30(19)11-7-4-8-12-30)26-24(29(17)9-5-3-6-10-29)27-28(39-26)25-18(37-27)14-22(38-25)36-21(16-32)34-2/h13-20H,3-12H2;19-24H,5-18H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;15-18H,5-14H2,3-4H3;13-16H,3-12H2;13-14H,3-12H2/b;;;;20-13+,21-15-;35-20+,36-21?
InChIKeySYGOQGPFJUQOEN-KUBRPWNDSA-N
MW4357.95 g/mol
LogP73.53
Rot. Bonds24

About CID 165072158

CID 165072158 (PubChem CID 165072158) has the molecular formula C240H176N24O8S26 and a molecular weight of 4357.95 g/mol.

Molecular Properties

Compound NameCID 165072158
PubChem CID165072158
Molecular FormulaC240H176N24O8S26
Molecular Weight4357.95 g/mol
Exact Mass4352.68
IUPAC Name—
SMILESS=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=S)c8ccccc8C7=S)sc65)c4C34CCCCC4)C23CCCCC3)C(=S)c2ccccc21.[C-]#[N+]/C(C#N)=C\c1cc2sc3c4c(sc3c2s1)C1=C(C=C(/C=C(\C#N)[N+]#[C-])C12CCCCC2)C41CCCCC1.[C-]#[N+]C(=Cc1cc(OCCC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(C=C(C#N)C#N)cc7OCCC)sc65)c4C34CCCCC4)C23CCCCC3)s1)[N+]#[C-].[C-]#[N+]C(C#N)=Nc1cc(OC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(N=C(C#N)[N+]#[C-])cc7OC)sc65)c4C34CCCCC4)C23CCCCC3)s1.[C-]#[N+]C(C#N)=Nc1cc2sc3c4c(sc3c2s1)C1=C(C=C(/N=C(\C#N)[N+]#[C-])C12CCCCC2)C41CCCCC1.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)sc65)c4C34CCCCC4)C13CCCCC3)C2=O
InChIInChI=1S/C48H28N4O4S3.C46H40N4O2S5.C44H32S7.C40H30N6O2S5.C32H24N4S3.C30H22N6S3/c1-51-34-19-29-30(20-35(34)52-2)42(56)31(41(29)55)15-25-16-33-37(47(25)9-5-3-6-10-47)44-38(48(33)11-7-4-8-12-48)45-46(59-44)43-36(58-45)18-26(57-43)17-32-39(53)27-13-23(21-49)24(22-50)14-28(27)40(32)54;1-5-17-51-32-21-29(22-36(49-3)50-4)53-39(32)31-23-30-37(46(31)15-11-8-12-16-46)42-38(45(30)13-9-7-10-14-45)43-44(57-42)41-35(56-43)24-34(55-41)40-33(52-18-6-2)20-28(54-40)19-27(25-47)26-48;45-35-25-11-3-4-12-26(25)36(46)29(35)19-23-20-31-33(43(23)15-7-1-8-16-43)40-34(44(31)17-9-2-10-18-44)41-42(51-40)39-32(50-41)22-24(49-39)21-30-37(47)27-13-5-6-14-28(27)38(30)48;1-43-27(19-41)45-29-16-23(47-3)33(51-29)22-15-21-31(40(22)13-9-6-10-14-40)36-32(39(21)11-7-5-8-12-39)37-38(53-36)35-26(50-37)18-25(49-35)34-24(48-4)17-30(52-34)46-28(20-42)44-2;1-35-20(17-33)13-19-14-23-25(31(19)9-5-3-6-10-31)28-26(32(23)11-7-4-8-12-32)29-30(39-28)27-24(38-29)16-22(37-27)15-21(18-34)36-2;1-33-20(15-31)35-19-13-17-23(30(19)11-7-4-8-12-30)26-24(29(17)9-5-3-6-10-29)27-28(39-26)25-18(37-27)14-22(38-25)36-21(16-32)34-2/h13-20H,3-12H2;19-24H,5-18H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;15-18H,5-14H2,3-4H3;13-16H,3-12H2;13-14H,3-12H2/b;;;;20-13+,21-15-;35-20+,36-21?
InChIKeySYGOQGPFJUQOEN-KUBRPWNDSA-N
XLogP73.53
TPSA436.14 Ų
H-Bond Donors
H-Bond Acceptors48
Rotatable Bonds24
Heavy Atoms298
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004357.95
LogP ≤ 573.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1048

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Related Compounds

CID 165051233
CID 165051233
(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(E)-3-[5-[6-[5-[(Z)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile;(2E)-2-[(2Z)-2-[[6-[(E)-[1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[[6-[(1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,3-dione;(3Z)-3-[[6-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]indene-1,2-dione;ethane;(5Z)-3-ethyl-5-[[6-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-14-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one;tris(1,1,1-trifluoroethane)
CID 165026664
2-[[5-[11-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-methoxythiophen-2-yl]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]-4-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile;2-[[4-(2,2-dicyanoethenyl)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]propanedinitrile;2-[[5-[4-[5-(2,2-dicyanoethenyl)thiophen-2-yl]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]thiophen-2-yl]methylidene]propanedinitrile;2-[(2Z)-2-[[4-[(Z)-[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-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]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile;2-[[4-[(1,3-dioxoinden-2-ylidene)methyl]-10,10-dimethyl-3,7,14-trithiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaen-11-yl]methylidene]indene-1,3-dione;(5Z)-3-ethyl-5-[[4-[(Z)-(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-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]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 165057864
CID 164975880
CID 164975880
CID 164758885
CID 164758885
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 164765000
CID 164765000
CID 164759847
CID 164759847
2-[[14-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]spiro[3,7,10,17-tetrathiapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaene-13,1'-cyclohexane]-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile
CID 164759500
CID 164965521
CID 164965521
(Z)-3-[5-[16-[5-[(E)-2-cyano-2-isocyanoethenyl]-3-propoxythiophen-2-yl]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]-4-propoxythiophen-2-yl]-2-isocyanoprop-2-enenitrile
CID 164759102
2-[[5-[6-[5-(2,2-dicyanoethenyl)-3-methoxythiophen-2-yl]spiro[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-hexaene-17,1'-cyclohexane]-14-yl]-4-methoxythiophen-2-yl]methylidene]propanedinitrile
CID 167051496

Frequently Asked Questions

What is the IUPAC name of CID 165072158?
The IUPAC name of CID 165072158 (CID 165072158) is not available.
What is the SMILES notation for CID 165072158?
The canonical SMILES for CID 165072158 is S=C1C(=CC2=CC3=C(c4sc5c(sc6cc(C=C7C(=S)c8ccccc8C7=S)sc65)c4C34CCCCC4)C23CCCCC3)C(=S)c2ccccc21.[C-]#[N+]/C(C#N)=C\c1cc2sc3c4c(sc3c2s1)C1=C(C=C(/C=C(\C#N)[N+]#[C-])C12CCCCC2)C41CCCCC1.[C-]#[N+]C(=Cc1cc(OCCC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(C=C(C#N)C#N)cc7OCCC)sc65)c4C34CCCCC4)C23CCCCC3)s1)[N+]#[C-].[C-]#[N+]C(C#N)=Nc1cc(OC)c(C2=CC3=C(c4sc5c(sc6cc(-c7sc(N=C(C#N)[N+]#[C-])cc7OC)sc65)c4C34CCCCC4)C23CCCCC3)s1.[C-]#[N+]C(C#N)=Nc1cc2sc3c4c(sc3c2s1)C1=C(C=C(/N=C(\C#N)[N+]#[C-])C12CCCCC2)C41CCCCC1.[C-]#[N+]c1cc2c(cc1[N+]#[C-])C(=O)C(=CC1=CC3=C(c4sc5c(sc6cc(C=C7C(=O)c8cc(C#N)c(C#N)cc8C7=O)sc65)c4C34CCCCC4)C13CCCCC3)C2=O.
What is the InChIKey of CID 165072158?
The InChIKey is SYGOQGPFJUQOEN-KUBRPWNDSA-N. The full InChI is InChI=1S/C48H28N4O4S3.C46H40N4O2S5.C44H32S7.C40H30N6O2S5.C32H24N4S3.C30H22N6S3/c1-51-34-19-29-30(20-35(34)52-2)42(56)31(41(29)55)15-25-16-33-37(47(25)9-5-3-6-10-47)44-38(48(33)11-7-4-8-12-48)45-46(59-44)43-36(58-45)18-26(57-43)17-32-39(53)27-13-23(21-49)24(22-50)14-28(27)40(32)54;1-5-17-51-32-21-29(22-36(49-3)50-4)53-39(32)31-23-30-37(46(31)15-11-8-12-16-46)42-38(45(30)13-9-7-10-14-45)43-44(57-42)41-35(56-43)24-34(55-41)40-33(52-18-6-2)20-28(54-40)19-27(25-47)26-48;45-35-25-11-3-4-12-26(25)36(46)29(35)19-23-20-31-33(43(23)15-7-1-8-16-43)40-34(44(31)17-9-2-10-18-44)41-42(51-40)39-32(50-41)22-24(49-39)21-30-37(47)27-13-5-6-14-28(27)38(30)48;1-43-27(19-41)45-29-16-23(47-3)33(51-29)22-15-21-31(40(22)13-9-6-10-14-40)36-32(39(21)11-7-5-8-12-39)37-38(53-36)35-26(50-37)18-25(49-35)34-24(48-4)17-30(52-34)46-28(20-42)44-2;1-35-20(17-33)13-19-14-23-25(31(19)9-5-3-6-10-31)28-26(32(23)11-7-4-8-12-32)29-30(39-28)27-24(38-29)16-22(37-27)15-21(18-34)36-2;1-33-20(15-31)35-19-13-17-23(30(19)11-7-4-8-12-30)26-24(29(17)9-5-3-6-10-29)27-28(39-26)25-18(37-27)14-22(38-25)36-21(16-32)34-2/h13-20H,3-12H2;19-24H,5-18H2,1-2H3;3-6,11-14,19-22H,1-2,7-10,15-18H2;15-18H,5-14H2,3-4H3;13-16H,3-12H2;13-14H,3-12H2/b;;;;20-13+,21-15-;35-20+,36-21?.
What are the key properties of CID 165072158?
CID 165072158 has a molecular weight of 4357.95 g/mol, XLogP of 73.53, 24 rotatable bonds, 0 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165072158 is sourced from PubChem (CID 165072158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).