CID 165008540

C246H176F4N40O18S14 — CID 165008540

IUPAC—
SMILESN#CC(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)nc2C2(CCCCC2)O4)C(=O)c2ccccc21.N#CC(C#N)=C1C=C(c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)nc2C2(CCCCC2)O4)CCC1.N#CC(C#N)=Cc1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(C=C(C#N)C#N)nc1C1(CCCCC1)O3.N#CC(C#N)=Nc1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(N=C(C#N)C#N)nc1C1(CCCCC1)O3.[C-]#[N+]/C(C#N)=c1/s/c(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=c3/sc(=C(C#N)C#N)n(CC)c3=O)nc2C2(CCCCC2)O4)c(=O)n1CC.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2C2(CCCCC2)O4)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C50H28F4N6O4S2.C50H32N6O4S2.C42H34N8O4S4.C42H36N6O2S2.C32H24N6O2S2.C30H22N8O2S2/c1-57-35(21-55)41-23-13-31(51)33(53)15-25(23)43(61)29(41)19-39-59-47-45(65-39)27-17-38-28(18-37(27)63-49(47)9-5-3-6-10-49)46-48(50(64-38)11-7-4-8-12-50)60-40(66-46)20-30-42(36(22-56)58-2)24-14-32(52)34(54)16-26(24)44(30)62;51-23-27(24-52)41-29-11-3-5-13-31(29)43(57)35(41)21-39-55-47-45(61-39)33-20-38-34(19-37(33)59-49(47)15-7-1-8-16-49)46-48(50(60-38)17-9-2-10-18-50)56-40(62-46)22-36-42(28(25-53)26-54)30-12-4-6-14-32(30)44(36)58;1-4-49-37(51)29(55-39(49)23(20-43)21-44)18-31-47-35-33(57-31)24-16-28-25(17-27(24)53-41(35)12-8-6-9-13-41)34-36(42(54-28)14-10-7-11-15-42)48-32(58-34)19-30-38(52)50(5-2)40(56-30)26(22-45)46-3;43-21-29(22-44)25-9-7-11-27(17-25)39-47-37-35(51-39)31-20-34-32(19-33(31)49-41(37)13-3-1-4-14-41)36-38(42(50-34)15-5-2-6-16-42)48-40(52-36)28-12-8-10-26(18-28)30(23-45)24-46;33-15-19(16-34)11-25-37-29-27(41-25)21-14-24-22(13-23(21)39-31(29)7-3-1-4-8-31)28-30(32(40-24)9-5-2-6-10-32)38-26(42-28)12-20(17-35)18-36;31-13-17(14-32)35-27-37-25-23(41-27)19-12-22-20(11-21(19)39-29(25)7-3-1-4-8-29)24-26(30(40-22)9-5-2-6-10-30)38-28(42-24)36-18(15-33)16-34/h13-20H,3-12H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;16-19H,4-15H2,1-2H3;17-20H,1-16H2;11-14H,1-10H2;11-12H,1-10H2/b29-19-,30-20-,41-35+,42-36?;35-21-,36-22-;29-18+,30-19+,40-26+;;;
InChIKeyJIMCBASFJRNNMV-VROJMBJESA-N
MW4505.31 g/mol
LogP55.62
Rot. Bonds14

About CID 165008540

CID 165008540 (PubChem CID 165008540) has the molecular formula C246H176F4N40O18S14 and a molecular weight of 4505.31 g/mol.

Molecular Properties

Compound NameCID 165008540
PubChem CID165008540
Molecular FormulaC246H176F4N40O18S14
Molecular Weight4505.31 g/mol
Exact Mass4501.01
IUPAC Name—
SMILESN#CC(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)nc2C2(CCCCC2)O4)C(=O)c2ccccc21.N#CC(C#N)=C1C=C(c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)nc2C2(CCCCC2)O4)CCC1.N#CC(C#N)=Cc1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(C=C(C#N)C#N)nc1C1(CCCCC1)O3.N#CC(C#N)=Nc1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(N=C(C#N)C#N)nc1C1(CCCCC1)O3.[C-]#[N+]/C(C#N)=c1/s/c(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=c3/sc(=C(C#N)C#N)n(CC)c3=O)nc2C2(CCCCC2)O4)c(=O)n1CC.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2C2(CCCCC2)O4)C(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C50H28F4N6O4S2.C50H32N6O4S2.C42H34N8O4S4.C42H36N6O2S2.C32H24N6O2S2.C30H22N8O2S2/c1-57-35(21-55)41-23-13-31(51)33(53)15-25(23)43(61)29(41)19-39-59-47-45(65-39)27-17-38-28(18-37(27)63-49(47)9-5-3-6-10-49)46-48(50(64-38)11-7-4-8-12-50)60-40(66-46)20-30-42(36(22-56)58-2)24-14-32(52)34(54)16-26(24)44(30)62;51-23-27(24-52)41-29-11-3-5-13-31(29)43(57)35(41)21-39-55-47-45(61-39)33-20-38-34(19-37(33)59-49(47)15-7-1-8-16-49)46-48(50(60-38)17-9-2-10-18-50)56-40(62-46)22-36-42(28(25-53)26-54)30-12-4-6-14-32(30)44(36)58;1-4-49-37(51)29(55-39(49)23(20-43)21-44)18-31-47-35-33(57-31)24-16-28-25(17-27(24)53-41(35)12-8-6-9-13-41)34-36(42(54-28)14-10-7-11-15-42)48-32(58-34)19-30-38(52)50(5-2)40(56-30)26(22-45)46-3;43-21-29(22-44)25-9-7-11-27(17-25)39-47-37-35(51-39)31-20-34-32(19-33(31)49-41(37)13-3-1-4-14-41)36-38(42(50-34)15-5-2-6-16-42)48-40(52-36)28-12-8-10-26(18-28)30(23-45)24-46;33-15-19(16-34)11-25-37-29-27(41-25)21-14-24-22(13-23(21)39-31(29)7-3-1-4-8-31)28-30(32(40-24)9-5-2-6-10-32)38-26(42-28)12-20(17-35)18-36;31-13-17(14-32)35-27-37-25-23(41-27)19-12-22-20(11-21(19)39-29(25)7-3-1-4-8-29)24-26(30(40-22)9-5-2-6-10-30)38-28(42-24)36-18(15-33)16-34/h13-20H,3-12H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;16-19H,4-15H2,1-2H3;17-20H,1-16H2;11-14H,1-10H2;11-12H,1-10H2/b29-19-,30-20-,41-35+,42-36?;35-21-,36-22-;29-18+,30-19+,40-26+;;;
InChIKeyJIMCBASFJRNNMV-VROJMBJESA-N
XLogP55.62
TPSA915.11 Ų
H-Bond Donors
H-Bond Acceptors69
Rotatable Bonds14
Heavy Atoms322
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004505.31
LogP ≤ 555.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1069

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Related Compounds

CID 165028829
CID 165028829
CID 164759779
CID 164759779
(2E)-2-[2-[[16-[[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]amino]-9,9,19,19-tetramethyl-10,20-dioxa-5,15-dithia-7,17-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaen-6-yl]imino]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164949693
CID 164991744
CID 164991744
CID 165000257
CID 165000257
2-[(2Z)-2-[[10-[[(3E)-3-[cyano(isocyano)methylidene]-1,1-dioxo-1-benzothiophen-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]-1,1-dioxo-1-benzothiophen-3-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-2-[[10-[(Z)-[1-[cyano(isocyano)methylidene]-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'-cyclohexane]-4-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;2-[(2Z)-2-[[10-[(Z)-[(1E)-1-[cyano(isocyano)methylidene]-3-oxoinden-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]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(2Z)-5,6-dichloro-2-[[10-[(Z)-[5-chloro-1-[cyano(isocyano)methylidene]-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'-cyclohexane]-4-yl]methylidene]-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 164974328
(2E)-2-[(2Z)-2-[[6-[(Z)-[1-[cyano(isocyano)methylidene]-5,6-difluoro-3-oxoinden-2-ylidene]methyl]spiro[10-oxa-3,7,14,18-tetrathia-5,16-diazapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),5,13(17),15-hexaene-11,1'-cyclohexane]-15-yl]methylidene]-5,6-difluoro-3-oxoinden-1-ylidene]-2-isocyanoacetonitrile
CID 165108542
CID 164759188
CID 164759188
CID 165025305
CID 165025305
CID 165066582
CID 165066582
CID 165014912
CID 165014912
CID 165055220
CID 165055220

Frequently Asked Questions

What is the IUPAC name of CID 165008540?
The IUPAC name of CID 165008540 (CID 165008540) is not available.
What is the SMILES notation for CID 165008540?
The canonical SMILES for CID 165008540 is N#CC(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5ccccc5C3=C(C#N)C#N)nc2C2(CCCCC2)O4)C(=O)c2ccccc21.N#CC(C#N)=C1C=C(c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(C3=CC(=C(C#N)C#N)CCC3)nc2C2(CCCCC2)O4)CCC1.N#CC(C#N)=Cc1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(C=C(C#N)C#N)nc1C1(CCCCC1)O3.N#CC(C#N)=Nc1nc2c(s1)-c1cc3c(cc1OC21CCCCC1)-c1sc(N=C(C#N)C#N)nc1C1(CCCCC1)O3.[C-]#[N+]/C(C#N)=c1/s/c(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=c3/sc(=C(C#N)C#N)n(CC)c3=O)nc2C2(CCCCC2)O4)c(=O)n1CC.[C-]#[N+]C(C#N)=C1/C(=C/c2nc3c(s2)-c2cc4c(cc2OC32CCCCC2)-c2sc(/C=C3\C(=O)c5cc(F)c(F)cc5\C3=C(\C#N)[N+]#[C-])nc2C2(CCCCC2)O4)C(=O)c2cc(F)c(F)cc21.
What is the InChIKey of CID 165008540?
The InChIKey is JIMCBASFJRNNMV-VROJMBJESA-N. The full InChI is InChI=1S/C50H28F4N6O4S2.C50H32N6O4S2.C42H34N8O4S4.C42H36N6O2S2.C32H24N6O2S2.C30H22N8O2S2/c1-57-35(21-55)41-23-13-31(51)33(53)15-25(23)43(61)29(41)19-39-59-47-45(65-39)27-17-38-28(18-37(27)63-49(47)9-5-3-6-10-49)46-48(50(64-38)11-7-4-8-12-50)60-40(66-46)20-30-42(36(22-56)58-2)24-14-32(52)34(54)16-26(24)44(30)62;51-23-27(24-52)41-29-11-3-5-13-31(29)43(57)35(41)21-39-55-47-45(61-39)33-20-38-34(19-37(33)59-49(47)15-7-1-8-16-49)46-48(50(60-38)17-9-2-10-18-50)56-40(62-46)22-36-42(28(25-53)26-54)30-12-4-6-14-32(30)44(36)58;1-4-49-37(51)29(55-39(49)23(20-43)21-44)18-31-47-35-33(57-31)24-16-28-25(17-27(24)53-41(35)12-8-6-9-13-41)34-36(42(54-28)14-10-7-11-15-42)48-32(58-34)19-30-38(52)50(5-2)40(56-30)26(22-45)46-3;43-21-29(22-44)25-9-7-11-27(17-25)39-47-37-35(51-39)31-20-34-32(19-33(31)49-41(37)13-3-1-4-14-41)36-38(42(50-34)15-5-2-6-16-42)48-40(52-36)28-12-8-10-26(18-28)30(23-45)24-46;33-15-19(16-34)11-25-37-29-27(41-25)21-14-24-22(13-23(21)39-31(29)7-3-1-4-8-31)28-30(32(40-24)9-5-2-6-10-32)38-26(42-28)12-20(17-35)18-36;31-13-17(14-32)35-27-37-25-23(41-27)19-12-22-20(11-21(19)39-29(25)7-3-1-4-8-29)24-26(30(40-22)9-5-2-6-10-30)38-28(42-24)36-18(15-33)16-34/h13-20H,3-12H2;3-6,11-14,19-22H,1-2,7-10,15-18H2;16-19H,4-15H2,1-2H3;17-20H,1-16H2;11-14H,1-10H2;11-12H,1-10H2/b29-19-,30-20-,41-35+,42-36?;35-21-,36-22-;29-18+,30-19+,40-26+;;;.
What are the key properties of CID 165008540?
CID 165008540 has a molecular weight of 4505.31 g/mol, XLogP of 55.62, 14 rotatable bonds, 0 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165008540 is sourced from PubChem (CID 165008540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).