CID 165066582

C242H176F8N20O8S24 — CID 165066582

IUPAC—
SMILESCCN1C(=O)/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3\SC(=S)N(CC)C3=O)sc2-4)SC1=S.N#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3/C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)sc2-4)C(=O)c2cc(F)c(F)cc21.N#CC(C#N)=Cc1ccc(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3ccc(C=C(C#N)C#N)s3)sc2-4)s1.N#CC(C#N)=Nc1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(N=C(C#N)C#N)sc1-3.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(=O)c4cc(F)cc(F)c42)sc1-3.[C-]#[N+]/C(C#N)=C1/C=C(c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(C3=CC(=C(C#N)C#N)CCC3)sc2-4)CCC1
InChIInChI=1S/C50H28F4N4O2S3.C44H28F4O4S3.C42H36N4S3.C40H28N4S5.C36H34N2O2S7.C30H22N6S3/c51-35-15-27-29(17-37(35)53)43(59)31(39(27)23(19-55)20-56)11-25-13-33-45(61-25)47-41(49(33)7-3-1-4-8-49)42-48(63-47)46-34(50(42)9-5-2-6-10-50)14-26(62-46)12-32-40(24(21-57)22-58)28-16-36(52)38(54)18-30(28)44(32)60;45-19-11-23-24(35(49)38(52)32(23)30(48)14-19)15-21-17-27-39(53-21)41-33(43(27)7-3-1-4-8-43)34-42(55-41)40-28(44(34)9-5-2-6-10-44)18-22(54-40)16-26-31-25(36(50)37(26)51)12-20(46)13-29(31)47;1-46-32(24-45)26-11-9-13-28(19-26)34-21-31-38(48-34)40-36(42(31)16-6-3-7-17-42)35-39(49-40)37-30(41(35)14-4-2-5-15-41)20-33(47-37)27-12-8-10-25(18-27)29(22-43)23-44;41-19-23(20-42)15-25-7-9-29(45-25)31-17-27-35(47-31)37-33(39(27)11-3-1-4-12-39)34-38(49-37)36-28(40(34)13-5-2-6-14-40)18-32(48-36)30-10-8-26(46-30)16-24(21-43)22-44;1-3-37-31(39)23(45-33(37)41)17-19-15-21-27(43-19)29-25(35(21)11-7-5-8-12-35)26-30(47-29)28-22(36(26)13-9-6-10-14-36)16-20(44-28)18-24-32(40)38(4-2)34(42)46-24;31-13-17(14-32)35-21-11-19-25(37-21)27-23(29(19)7-3-1-4-8-29)24-28(39-27)26-20(30(24)9-5-2-6-10-30)12-22(38-26)36-18(15-33)16-34/h11-18H,1-10H2;11-18H,1-10H2;18-21H,2-17H2;7-10,15-18H,1-6,11-14H2;15-18H,3-14H2,1-2H3;11-12H,1-10H2/b31-11-,32-12+;24-15-,26-16-;32-26+;;23-17-,24-18-;
InChIKeySBIVZISUFZYLJO-XAYDGVLCSA-N
MW4413.79 g/mol
LogP69.05
Rot. Bonds16

About CID 165066582

CID 165066582 (PubChem CID 165066582) has the molecular formula C242H176F8N20O8S24 and a molecular weight of 4413.79 g/mol.

Molecular Properties

Compound NameCID 165066582
PubChem CID165066582
Molecular FormulaC242H176F8N20O8S24
Molecular Weight4413.79 g/mol
Exact Mass4408.71
IUPAC Name—
SMILESCCN1C(=O)/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3\SC(=S)N(CC)C3=O)sc2-4)SC1=S.N#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3/C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)sc2-4)C(=O)c2cc(F)c(F)cc21.N#CC(C#N)=Cc1ccc(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3ccc(C=C(C#N)C#N)s3)sc2-4)s1.N#CC(C#N)=Nc1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(N=C(C#N)C#N)sc1-3.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(=O)c4cc(F)cc(F)c42)sc1-3.[C-]#[N+]/C(C#N)=C1/C=C(c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(C3=CC(=C(C#N)C#N)CCC3)sc2-4)CCC1
InChIInChI=1S/C50H28F4N4O2S3.C44H28F4O4S3.C42H36N4S3.C40H28N4S5.C36H34N2O2S7.C30H22N6S3/c51-35-15-27-29(17-37(35)53)43(59)31(39(27)23(19-55)20-56)11-25-13-33-45(61-25)47-41(49(33)7-3-1-4-8-49)42-48(63-47)46-34(50(42)9-5-2-6-10-50)14-26(62-46)12-32-40(24(21-57)22-58)28-16-36(52)38(54)18-30(28)44(32)60;45-19-11-23-24(35(49)38(52)32(23)30(48)14-19)15-21-17-27-39(53-21)41-33(43(27)7-3-1-4-8-43)34-42(55-41)40-28(44(34)9-5-2-6-10-44)18-22(54-40)16-26-31-25(36(50)37(26)51)12-20(46)13-29(31)47;1-46-32(24-45)26-11-9-13-28(19-26)34-21-31-38(48-34)40-36(42(31)16-6-3-7-17-42)35-39(49-40)37-30(41(35)14-4-2-5-15-41)20-33(47-37)27-12-8-10-25(18-27)29(22-43)23-44;41-19-23(20-42)15-25-7-9-29(45-25)31-17-27-35(47-31)37-33(39(27)11-3-1-4-12-39)34-38(49-37)36-28(40(34)13-5-2-6-14-40)18-32(48-36)30-10-8-26(46-30)16-24(21-43)22-44;1-3-37-31(39)23(45-33(37)41)17-19-15-21-27(43-19)29-25(35(21)11-7-5-8-12-35)26-30(47-29)28-22(36(26)13-9-6-10-14-36)16-20(44-28)18-24-32(40)38(4-2)34(42)46-24;31-13-17(14-32)35-21-11-19-25(37-21)27-23(29(19)7-3-1-4-8-29)24-28(39-27)26-20(30(24)9-5-2-6-10-30)12-22(38-26)36-18(15-33)16-34/h11-18H,1-10H2;11-18H,1-10H2;18-21H,2-17H2;7-10,15-18H,1-6,11-14H2;15-18H,3-14H2,1-2H3;11-12H,1-10H2/b31-11-,32-12+;24-15-,26-16-;32-26+;;23-17-,24-18-;
InChIKeySBIVZISUFZYLJO-XAYDGVLCSA-N
XLogP69.05
TPSA528.97 Ų
H-Bond Donors
H-Bond Acceptors49
Rotatable Bonds16
Heavy Atoms302
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004413.79
LogP ≤ 569.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1049

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Related Compounds

CID 165088912
CID 165088912
CID 164948485
CID 164948485
CID 165069631
CID 165069631
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 164991744
CID 164991744
CID 164759013
CID 164759013
2-[(2Z)-2-[[10-[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-7,7-dimethyl-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 166504593
2-[5-[14-[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-methoxythiophen-2-yl]iminopropanedinitrile;2-[[14-(dicyanomethylideneamino)-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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-[5-[14-[5-(dicyanomethylideneamino)-3-propoxythiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-4-propoxythiophen-2-yl]iminopropanedinitrile;2-[5-[14-[5-(dicyanomethylideneamino)thiophen-2-yl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[2-[[14-[[1-(dicyanomethylidene)-5,6-difluoro-3-oxoinden-2-ylidene]amino]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[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;(3Z)-3-[[14-[(Z)-(5,7-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10-methyl-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]methylidene]-5,7-difluoroindene-1,2-dione
CID 165030495
CID 164995919
CID 164995919
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
2-[(2Z)-2-[[10-[(Z)-[1-(dicyanomethylidene)-5-fluoro-6-methyl-3-oxoinden-2-ylidene]methyl]spiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,1'-cyclopentane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]propanedinitrile
CID 165035770
CID 167051720
CID 167051720

Frequently Asked Questions

What is the IUPAC name of CID 165066582?
The IUPAC name of CID 165066582 (CID 165066582) is not available.
What is the SMILES notation for CID 165066582?
The canonical SMILES for CID 165066582 is CCN1C(=O)/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3\SC(=S)N(CC)C3=O)sc2-4)SC1=S.N#CC(C#N)=C1/C(=C/c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(/C=C3/C(=O)c5cc(F)c(F)cc5C3=C(C#N)C#N)sc2-4)C(=O)c2cc(F)c(F)cc21.N#CC(C#N)=Cc1ccc(-c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(-c3ccc(C=C(C#N)C#N)s3)sc2-4)s1.N#CC(C#N)=Nc1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(N=C(C#N)C#N)sc1-3.O=C1C(=O)c2c(F)cc(F)cc2/C1=C/c1cc2c(s1)-c1sc3c(c1C21CCCCC1)C1(CCCCC1)c1cc(/C=C2\C(=O)C(=O)c4cc(F)cc(F)c42)sc1-3.[C-]#[N+]/C(C#N)=C1/C=C(c2cc3c(s2)-c2sc4c(c2C32CCCCC2)C2(CCCCC2)c2cc(C3=CC(=C(C#N)C#N)CCC3)sc2-4)CCC1.
What is the InChIKey of CID 165066582?
The InChIKey is SBIVZISUFZYLJO-XAYDGVLCSA-N. The full InChI is InChI=1S/C50H28F4N4O2S3.C44H28F4O4S3.C42H36N4S3.C40H28N4S5.C36H34N2O2S7.C30H22N6S3/c51-35-15-27-29(17-37(35)53)43(59)31(39(27)23(19-55)20-56)11-25-13-33-45(61-25)47-41(49(33)7-3-1-4-8-49)42-48(63-47)46-34(50(42)9-5-2-6-10-50)14-26(62-46)12-32-40(24(21-57)22-58)28-16-36(52)38(54)18-30(28)44(32)60;45-19-11-23-24(35(49)38(52)32(23)30(48)14-19)15-21-17-27-39(53-21)41-33(43(27)7-3-1-4-8-43)34-42(55-41)40-28(44(34)9-5-2-6-10-44)18-22(54-40)16-26-31-25(36(50)37(26)51)12-20(46)13-29(31)47;1-46-32(24-45)26-11-9-13-28(19-26)34-21-31-38(48-34)40-36(42(31)16-6-3-7-17-42)35-39(49-40)37-30(41(35)14-4-2-5-15-41)20-33(47-37)27-12-8-10-25(18-27)29(22-43)23-44;41-19-23(20-42)15-25-7-9-29(45-25)31-17-27-35(47-31)37-33(39(27)11-3-1-4-12-39)34-38(49-37)36-28(40(34)13-5-2-6-14-40)18-32(48-36)30-10-8-26(46-30)16-24(21-43)22-44;1-3-37-31(39)23(45-33(37)41)17-19-15-21-27(43-19)29-25(35(21)11-7-5-8-12-35)26-30(47-29)28-22(36(26)13-9-6-10-14-36)16-20(44-28)18-24-32(40)38(4-2)34(42)46-24;31-13-17(14-32)35-21-11-19-25(37-21)27-23(29(19)7-3-1-4-8-29)24-28(39-27)26-20(30(24)9-5-2-6-10-30)12-22(38-26)36-18(15-33)16-34/h11-18H,1-10H2;11-18H,1-10H2;18-21H,2-17H2;7-10,15-18H,1-6,11-14H2;15-18H,3-14H2,1-2H3;11-12H,1-10H2/b31-11-,32-12+;24-15-,26-16-;32-26+;;23-17-,24-18-;.
What are the key properties of CID 165066582?
CID 165066582 has a molecular weight of 4413.79 g/mol, XLogP of 69.05, 16 rotatable bonds, 0 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165066582 is sourced from PubChem (CID 165066582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).