CID 165000257

C236H159F7N26O16S18 — CID 165000257

IUPAC—
SMILESCC1(C)c2cc3c(cc2-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)nc21)C(C)(C)c1nc(C=C2C(=O)c4cc5cc(F)c(F)cc5cc4C2=O)sc1-3.CC1(C)c2cc3c(cc2-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc21)C(C)(C)c1nc(C=C2C(=O)c4cc5ccccc5cc4C2=O)sc1-3.CCN1C(=O)C(=Nc2nc3c(s2)-c2cc4c(cc2C3(C)C)-c2sc(N=C3SC(=S)N(CC)C3=O)nc2C4(C)C)SC1=S.COc1cc(N=C(C#N)C#N)sc1-c1nc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(-c2sc(N=C(C#N)C#N)cc2OC)nc1C3(C)C.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1C3(C)C.N#CC(C#N)=C1C=C(c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)nc2C42CCCCC2)CCC1
InChIInChI=1S/C46H24F4N2O4S2.C46H28N2O4S2.C42H36N6S2.C40H25F3N2O4S2.C34H22N8O2S4.C28H24N6O2S6/c1-45(2)29-13-26-30(14-25(29)41-43(45)51-35(57-41)15-27-37(53)21-5-17-9-31(47)32(48)10-18(17)6-22(21)38(27)54)46(3,4)44-42(26)58-36(52-44)16-28-39(55)23-7-19-11-33(49)34(50)12-20(19)8-24(23)40(28)56;1-45(2)33-17-30-34(18-29(33)41-43(45)47-35(53-41)19-31-37(49)25-13-21-9-5-6-10-22(21)14-26(25)38(31)50)46(3,4)44-42(30)54-36(48-44)20-32-39(51)27-15-23-11-7-8-12-24(23)16-28(27)40(32)52;43-21-29(22-44)25-9-7-11-27(17-25)39-47-37-35(49-39)31-20-34-32(19-33(31)41(37)13-3-1-4-14-41)36-38(42(34)15-5-2-6-16-42)48-40(50-36)28-12-8-10-26(18-28)30(23-45)24-46;1-16-6-8-18-20(10-16)30(46)32(48)22(18)14-28-44-36-34(50-28)24-12-27-25(13-26(24)38(36,2)3)35-37(39(27,4)5)45-29(51-35)15-23-19-9-7-17(40(41,42)43)11-21(19)31(47)33(23)49;1-33(2)19-7-18-20(8-17(19)25-29(33)41-31(47-25)27-21(43-5)9-23(45-27)39-15(11-35)12-36)34(3,4)30-26(18)48-32(42-30)28-22(44-6)10-24(46-28)40-16(13-37)14-38;1-7-33-21(35)19(41-25(33)37)31-23-29-17-15(39-23)11-9-14-12(10-13(11)27(17,3)4)16-18(28(14,5)6)30-24(40-16)32-20-22(36)34(8-2)26(38)42-20/h5-16H,1-4H3;5-20H,1-4H3;17-20H,1-16H2;6-15H,1-5H3;7-10H,1-6H3;9-10H,7-8H2,1-6H3/b;;;22-14-,23-15-;;
InChIKeyIDOYIIIXCVWSFH-ZEJJTPQCSA-N
MW4325.23 g/mol
LogP57.44
Rot. Bonds18

About CID 165000257

CID 165000257 (PubChem CID 165000257) has the molecular formula C236H159F7N26O16S18 and a molecular weight of 4325.23 g/mol.

Molecular Properties

Compound NameCID 165000257
PubChem CID165000257
Molecular FormulaC236H159F7N26O16S18
Molecular Weight4325.23 g/mol
Exact Mass4320.73
IUPAC Name—
SMILESCC1(C)c2cc3c(cc2-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)nc21)C(C)(C)c1nc(C=C2C(=O)c4cc5cc(F)c(F)cc5cc4C2=O)sc1-3.CC1(C)c2cc3c(cc2-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc21)C(C)(C)c1nc(C=C2C(=O)c4cc5ccccc5cc4C2=O)sc1-3.CCN1C(=O)C(=Nc2nc3c(s2)-c2cc4c(cc2C3(C)C)-c2sc(N=C3SC(=S)N(CC)C3=O)nc2C4(C)C)SC1=S.COc1cc(N=C(C#N)C#N)sc1-c1nc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(-c2sc(N=C(C#N)C#N)cc2OC)nc1C3(C)C.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1C3(C)C.N#CC(C#N)=C1C=C(c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)nc2C42CCCCC2)CCC1
InChIInChI=1S/C46H24F4N2O4S2.C46H28N2O4S2.C42H36N6S2.C40H25F3N2O4S2.C34H22N8O2S4.C28H24N6O2S6/c1-45(2)29-13-26-30(14-25(29)41-43(45)51-35(57-41)15-27-37(53)21-5-17-9-31(47)32(48)10-18(17)6-22(21)38(27)54)46(3,4)44-42(26)58-36(52-44)16-28-39(55)23-7-19-11-33(49)34(50)12-20(19)8-24(23)40(28)56;1-45(2)33-17-30-34(18-29(33)41-43(45)47-35(53-41)19-31-37(49)25-13-21-9-5-6-10-22(21)14-26(25)38(31)50)46(3,4)44-42(30)54-36(48-44)20-32-39(51)27-15-23-11-7-8-12-24(23)16-28(27)40(32)52;43-21-29(22-44)25-9-7-11-27(17-25)39-47-37-35(49-39)31-20-34-32(19-33(31)41(37)13-3-1-4-14-41)36-38(42(34)15-5-2-6-16-42)48-40(50-36)28-12-8-10-26(18-28)30(23-45)24-46;1-16-6-8-18-20(10-16)30(46)32(48)22(18)14-28-44-36-34(50-28)24-12-27-25(13-26(24)38(36,2)3)35-37(39(27,4)5)45-29(51-35)15-23-19-9-7-17(40(41,42)43)11-21(19)31(47)33(23)49;1-33(2)19-7-18-20(8-17(19)25-29(33)41-31(47-25)27-21(43-5)9-23(45-27)39-15(11-35)12-36)34(3,4)30-26(18)48-32(42-30)28-22(44-6)10-24(46-28)40-16(13-37)14-38;1-7-33-21(35)19(41-25(33)37)31-23-29-17-15(39-23)11-9-14-12(10-13(11)27(17,3)4)16-18(28(14,5)6)30-24(40-16)32-20-22(36)34(8-2)26(38)42-20/h5-16H,1-4H3;5-20H,1-4H3;17-20H,1-16H2;6-15H,1-5H3;7-10H,1-6H3;9-10H,7-8H2,1-6H3/b;;;22-14-,23-15-;;
InChIKeyIDOYIIIXCVWSFH-ZEJJTPQCSA-N
XLogP57.44
TPSA658.36 Ų
H-Bond Donors
H-Bond Acceptors58
Rotatable Bonds18
Heavy Atoms303
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004325.23
LogP ≤ 557.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1058

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Related Compounds

CID 165070311
CID 165070311
CID 165025305
CID 165025305
CID 164995919
CID 164995919
2-[[18-[[1,3-bis(sulfanylidene)inden-2-ylidene]methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]indene-1,3-dithione;2-[2-[[18-[[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-2-ylidene]amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[5-[18-[5-(dicyanomethylideneamino)thiophen-2-yl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]thiophen-2-yl]iminopropanedinitrile;2-[[18-[(5,6-diisocyano-1,3-dioxoinden-2-ylidene)methyl]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]methylidene]-1,3-dioxoindene-5,6-dicarbonitrile;ethane;3-ethyl-5-[[18-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-9,9,21,21-tetramethyl-10,22-dioxa-5,17-dithia-7,19-diazahexacyclo[11.11.0.03,11.04,8.015,23.016,20]tetracosa-2,4(8),6,11,14,16(20),18,23-octaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one;1,1,1-trifluoroethane
CID 165091819
CID 165008540
CID 165008540
(3Z)-3-[[16-[(Z)-(4,6-difluoro-2,3-dioxoinden-1-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-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]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[16-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]indene-1,2-dione;(3Z)-3-[[16-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]methylidene]-6-methylindene-1,2-dione;3-ethyl-5-[[16-[(3-ethyl-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene)amino]-10,10,20,20-tetramethyl-9,19-dioxa-5,15-dithiapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 164948449
CID 165013643
CID 165013643
2-[5-[[15-[[2-(dicyanomethylidene)-3-ethyl-4-oxo-1,3-thiazolidin-5-ylidene]amino]-9,9,18,18-tetramethyl-5,14-dithia-7,16-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]imino]-3-ethyl-4-oxo-1,3-thiazolidin-2-ylidene]propanedinitrile
CID 165002870
CID 165055220
CID 165055220
CID 165066582
CID 165066582
2-[[18-[(6,7-difluoro-1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-6,7-difluorocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalen-2-ylidene)amino]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]imino]-3a,4,4a,5,6,7,8,8a,9,9a-decahydrocyclopenta[b]naphthalene-1,3-dione;2-[[18-[(1,3-dioxocyclopenta[b]naphthalen-2-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]cyclopenta[b]naphthalene-1,3-dione;(3Z)-3-[[18-[(Z)-(2,3-dioxoinden-1-ylidene)methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]indene-1,2-dione;(3Z)-3-[[18-[(Z)-[2,3-dioxo-5-(trifluoromethyl)inden-1-ylidene]methyl]-3,3,14,14-tetramethyl-4,15-dioxa-8,11,19,22-tetrathiahexacyclo[10.10.0.02,10.05,9.013,21.016,20]docosa-1(12),2(10),5(9),6,13(21),16(20),17-heptaen-7-yl]methylidene]-6-methylindene-1,2-dione
CID 165102577
CID 167051720
CID 167051720

Frequently Asked Questions

What is the IUPAC name of CID 165000257?
The IUPAC name of CID 165000257 (CID 165000257) is not available.
What is the SMILES notation for CID 165000257?
The canonical SMILES for CID 165000257 is CC1(C)c2cc3c(cc2-c2sc(C=C4C(=O)c5cc6cc(F)c(F)cc6cc5C4=O)nc21)C(C)(C)c1nc(C=C2C(=O)c4cc5cc(F)c(F)cc5cc4C2=O)sc1-3.CC1(C)c2cc3c(cc2-c2sc(C=C4C(=O)c5cc6ccccc6cc5C4=O)nc21)C(C)(C)c1nc(C=C2C(=O)c4cc5ccccc5cc4C2=O)sc1-3.CCN1C(=O)C(=Nc2nc3c(s2)-c2cc4c(cc2C3(C)C)-c2sc(N=C3SC(=S)N(CC)C3=O)nc2C4(C)C)SC1=S.COc1cc(N=C(C#N)C#N)sc1-c1nc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(-c2sc(N=C(C#N)C#N)cc2OC)nc1C3(C)C.Cc1ccc2c(c1)C(=O)C(=O)/C2=C\c1nc2c(s1)-c1cc3c(cc1C2(C)C)-c1sc(/C=C2\C(=O)C(=O)c4cc(C(F)(F)F)ccc42)nc1C3(C)C.N#CC(C#N)=C1C=C(c2nc3c(s2)-c2cc4c(cc2C32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)nc2C42CCCCC2)CCC1.
What is the InChIKey of CID 165000257?
The InChIKey is IDOYIIIXCVWSFH-ZEJJTPQCSA-N. The full InChI is InChI=1S/C46H24F4N2O4S2.C46H28N2O4S2.C42H36N6S2.C40H25F3N2O4S2.C34H22N8O2S4.C28H24N6O2S6/c1-45(2)29-13-26-30(14-25(29)41-43(45)51-35(57-41)15-27-37(53)21-5-17-9-31(47)32(48)10-18(17)6-22(21)38(27)54)46(3,4)44-42(26)58-36(52-44)16-28-39(55)23-7-19-11-33(49)34(50)12-20(19)8-24(23)40(28)56;1-45(2)33-17-30-34(18-29(33)41-43(45)47-35(53-41)19-31-37(49)25-13-21-9-5-6-10-22(21)14-26(25)38(31)50)46(3,4)44-42(30)54-36(48-44)20-32-39(51)27-15-23-11-7-8-12-24(23)16-28(27)40(32)52;43-21-29(22-44)25-9-7-11-27(17-25)39-47-37-35(49-39)31-20-34-32(19-33(31)41(37)13-3-1-4-14-41)36-38(42(34)15-5-2-6-16-42)48-40(50-36)28-12-8-10-26(18-28)30(23-45)24-46;1-16-6-8-18-20(10-16)30(46)32(48)22(18)14-28-44-36-34(50-28)24-12-27-25(13-26(24)38(36,2)3)35-37(39(27,4)5)45-29(51-35)15-23-19-9-7-17(40(41,42)43)11-21(19)31(47)33(23)49;1-33(2)19-7-18-20(8-17(19)25-29(33)41-31(47-25)27-21(43-5)9-23(45-27)39-15(11-35)12-36)34(3,4)30-26(18)48-32(42-30)28-22(44-6)10-24(46-28)40-16(13-37)14-38;1-7-33-21(35)19(41-25(33)37)31-23-29-17-15(39-23)11-9-14-12(10-13(11)27(17,3)4)16-18(28(14,5)6)30-24(40-16)32-20-22(36)34(8-2)26(38)42-20/h5-16H,1-4H3;5-20H,1-4H3;17-20H,1-16H2;6-15H,1-5H3;7-10H,1-6H3;9-10H,7-8H2,1-6H3/b;;;22-14-,23-15-;;.
What are the key properties of CID 165000257?
CID 165000257 has a molecular weight of 4325.23 g/mol, XLogP of 57.44, 18 rotatable bonds, 0 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165000257 is sourced from PubChem (CID 165000257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).