CID 157305784

C324H301BF12Ir8N25O12PPtS2-7 — CID 157305784

IUPAC—
SMILESC.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCc1c2[n-]c(c1CC)C=c1[n-]c(c(CC)c1CC)=Cc1[n-]c(c(CC)c1CC)C=C1[N-]C(=C2)C(CC)C1CC.Cc1ccnc(-c2[c-]cccc2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[3H][B]P.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+4].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C52H40N2.C36H46N4.C36H44.C26H26N2O2S.C15H10N.C13H8NS.2C12H8F2NO.C12H10N.C11H6F2N.4C11H8N.C11H20O2.3C9H5F2N2.C6H5NO2.2C5H8O2.CH4.BH3P.8Ir.Pt/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;3*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;1-2;;;;;;;;;/h1-40H;17-22H,9-16H2,1-8H3;13-20H,1-12H3;5-8,13-14H,9-12H2,1-4H3;1-7,9-11H;1-8H;2*1,3-6,16H,7H2;2-5,7-9H,1H3;1-4,6-7H;4*1-6,8-9H;7,12H,1-6H3;3*1-2,4-6H;1-4H,(H,8,9);2*3,6H,1-2H3;1H4;1H,2H2;;;;;;;;;/q;-4;;;10*-1;;3*-1;;;;;;;;;;;;2*+3;+4/b23-21+,24-22+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;;;;;;;;1T;;;;;;;;;
InChIKeyUWMKMXVFTGRGTI-BYAMATLGSA-N
MW6805.85 g/mol
LogP78.60
Rot. Bonds39

About CID 157305784

CID 157305784 (PubChem CID 157305784) has the molecular formula C324H301BF12Ir8N25O12PPtS2-7 and a molecular weight of 6805.85 g/mol.

Molecular Properties

Compound NameCID 157305784
PubChem CID157305784
Molecular FormulaC324H301BF12Ir8N25O12PPtS2-7
Molecular Weight6805.85 g/mol
Exact Mass6807.96
IUPAC Name—
SMILESC.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCc1c2[n-]c(c1CC)C=c1[n-]c(c(CC)c1CC)=Cc1[n-]c(c(CC)c1CC)C=C1[N-]C(=C2)C(CC)C1CC.Cc1ccnc(-c2[c-]cccc2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[3H][B]P.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+4].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12
InChIInChI=1S/C52H40N2.C36H46N4.C36H44.C26H26N2O2S.C15H10N.C13H8NS.2C12H8F2NO.C12H10N.C11H6F2N.4C11H8N.C11H20O2.3C9H5F2N2.C6H5NO2.2C5H8O2.CH4.BH3P.8Ir.Pt/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;3*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;1-2;;;;;;;;;/h1-40H;17-22H,9-16H2,1-8H3;13-20H,1-12H3;5-8,13-14H,9-12H2,1-4H3;1-7,9-11H;1-8H;2*1,3-6,16H,7H2;2-5,7-9H,1H3;1-4,6-7H;4*1-6,8-9H;7,12H,1-6H3;3*1-2,4-6H;1-4H,(H,8,9);2*3,6H,1-2H3;1H4;1H,2H2;;;;;;;;;/q;-4;;;10*-1;;3*-1;;;;;;;;;;;;2*+3;+4/b23-21+,24-22+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;;;;;;;;1T;;;;;;;;;
InChIKeyUWMKMXVFTGRGTI-BYAMATLGSA-N
XLogP78.60
TPSA494.13 Ų
H-Bond Donors6
H-Bond Acceptors34
Rotatable Bonds39
Heavy Atoms386
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006805.85
LogP ≤ 578.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1034

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Related Compounds

2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;1-(9,9-dimethyl-3H-fluoren-3-id-2-yl)isoquinoline;2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 159306833
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;pentakis(iridium);2-phenylpyridine;pyridine-2-carboxylic acid
CID 159841501
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);californium;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2,4-dimethyl-6-phenylpyridine;3-hydroxy-1,3-diphenylprop-2-en-1-one;tris(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;octakis(iridium);2-(phenylmethyl)pyridine;2-phenylpyridine;2-phenyl-5-(trifluoromethyl)pyridine;pyridine-2-carboxylic acid;2-(3H-thiophen-3-id-2-yl)pyridine
CID 159916845
tris(1-(2,4-difluorobenzene-6-id-1-yl)pyrazole);2-(2,4-difluorobenzene-6-id-1-yl)pyridine;bis([2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol);tris(2,6-difluoro-3-(4-methyl-2-pyridinyl)-4H-pyridin-4-ide);2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;1,5-dimethylpyrazole-3-carboxylic acid;5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;heptakis(iridium);iridium(3+);bis(pyridine-2-carboxylic acid)
CID 159525328
1-(2,4-difluorobenzene-6-id-1-yl)pyrazole;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;[2-(2,4-difluorobenzene-6-id-1-yl)-4-pyridinyl]methanol;2-(2,6-difluoro-4H-pyridin-4-id-3-yl)-N,N-dimethylpyridin-4-amine;pentakis(iridium);5-methanidyl-2,2,6,6-tetramethylhept-4-en-3-one;2-phenylpyridine;pyridine-2-carboxylic acid
CID 158707877
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);1-(4-fluoro-3-methylbenzene-6-id-1-yl)isoquinoline;4-hydroxypent-3-en-2-one;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;1-phenylisoquinoline
CID 158724529
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;2-(2,4-difluorobenzene-6-id-1-yl)pyridine;2-(2-ethyl-4-methylphenyl)-1-methanidylpyridin-1-ium;2-(2-ethylphenyl)-1-methanidylpyridin-1-ium;4-hydroxypent-3-en-2-one;tetrakis(iridium);bis(2-(4-methylbenzene-6-id-1-yl)pyridine);bis(2-phenylpyridine);pyridine-2-carboxylic acid
CID 158261646
2-(2,4-difluorobenzene-6-id-1-yl)-4-methylpyridine;2-(4-fluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;tris(4-hydroxypent-3-en-2-one);hexakis(iridium);2-(3-methylbenzene-6-id-1-yl)pyridine;2-(4-methylbenzene-6-id-1-yl)pyridine;1-phenylisoquinoline;2-phenylphenol;2-phenylpyridine;platinum;2-(3-pyridin-2-ylbenzene-2-id-1-yl)pyridine
CID 158403336
2-(3H-1-benzothiophen-3-id-2-yl)pyridine;tris(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);2-[4-fluoro-2-(4-fluorophenyl)benzene-6-id-1-yl]pyridine;hexakis(iridium);tris(pentane-2,4-diol);2-phenylpyridine;bis(pyridine-2-carboxylic acid)
CID 158711323
(2Z)-2-[2-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-6-methylpyran-4-ylidene]-2-isocyanoacetonitrile;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;5-(1,3-benzothiazol-2-yl)-10,10,16,16-tetramethyl-3-oxa-13-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1,5,7,9(17)-tetraen-4-one;7-[(E)-2-[6-tert-butyl-4-(diisocyanomethylidene)pyran-2-yl]ethenyl]-4,4,10,10-tetramethyl-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-triene;1-(2,2-diphenylethenyl)-4-[4-(2,2-diphenylethenyl)phenyl]benzene;N,N-diphenyl-4-[(E)-2-[4-[4-[(E)-2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]ethenyl]aniline;2,5,8,11-tetratert-butylperylene
CID 159757797
CID 163549927
CID 163549927
CID 162083046
CID 162083046

Frequently Asked Questions

What is the IUPAC name of CID 157305784?
The IUPAC name of CID 157305784 (CID 157305784) is not available.
What is the SMILES notation for CID 157305784?
The canonical SMILES for CID 157305784 is C.C(=C/c1ccc(N(c2ccccc2)c2ccccc2)cc1)\c1ccc(-c2ccc(/C=C/c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.CC(=O)C=C(C)O.CC(=O)C=C(C)O.CC(C)(C)C(=O)C=C(O)C(C)(C)C.CC(C)(C)c1cc2cc(C(C)(C)C)cc3c4cc(C(C)(C)C)cc5cc(C(C)(C)C)cc(c(c1)c23)c54.CC1(C)CCN2CCC(C)(C)c3c2c1cc1cc(-c2nc4ccccc4s2)c(=O)oc31.CCc1c2[n-]c(c1CC)C=c1[n-]c(c(CC)c1CC)=Cc1[n-]c(c(CC)c1CC)C=C1[N-]C(=C2)C(CC)C1CC.Cc1ccnc(-c2[c-]cccc2)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.Fc1c[c-]c(-n2cccn2)c(F)c1.O=C(O)c1ccccn1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.OCc1ccnc(-c2[c-]cc(F)cc2F)c1.[3H][B]P.[Ir+3].[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Pt+4].[c-]1c(-c2ccccn2)sc2ccccc12.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1nccc2ccccc12.
What is the InChIKey of CID 157305784?
The InChIKey is UWMKMXVFTGRGTI-BYAMATLGSA-N. The full InChI is InChI=1S/C52H40N2.C36H46N4.C36H44.C26H26N2O2S.C15H10N.C13H8NS.2C12H8F2NO.C12H10N.C11H6F2N.4C11H8N.C11H20O2.3C9H5F2N2.C6H5NO2.2C5H8O2.CH4.BH3P.8Ir.Pt/c1-5-13-47(14-6-1)53(48-15-7-2-8-16-48)51-37-29-43(30-38-51)23-21-41-25-33-45(34-26-41)46-35-27-42(28-36-46)22-24-44-31-39-52(40-32-44)54(49-17-9-3-10-18-49)50-19-11-4-12-20-50;1-9-21-22(10-2)30-18-32-25(13-5)26(14-6)34(39-32)20-36-28(16-8)27(15-7)35(40-36)19-33-24(12-4)23(11-3)31(38-33)17-29(21)37-30;1-33(2,3)23-13-21-14-24(34(4,5)6)19-29-30-20-26(36(10,11)12)16-22-15-25(35(7,8)9)18-28(32(22)30)27(17-23)31(21)29;1-25(2)9-11-28-12-10-26(3,4)20-21(28)17(25)14-15-13-16(24(29)30-22(15)20)23-27-18-7-5-6-8-19(18)31-23;1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;2*13-9-1-2-10(11(14)6-9)12-5-8(7-16)3-4-15-12;1-10-7-8-13-12(9-10)11-5-3-2-4-6-11;12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-10(2,3)8(12)7-9(13)11(4,5)6;3*10-7-2-3-9(8(11)6-7)13-5-1-4-12-13;8-6(9)5-3-1-2-4-7-5;2*1-4(6)3-5(2)7;;1-2;;;;;;;;;/h1-40H;17-22H,9-16H2,1-8H3;13-20H,1-12H3;5-8,13-14H,9-12H2,1-4H3;1-7,9-11H;1-8H;2*1,3-6,16H,7H2;2-5,7-9H,1H3;1-4,6-7H;4*1-6,8-9H;7,12H,1-6H3;3*1-2,4-6H;1-4H,(H,8,9);2*3,6H,1-2H3;1H4;1H,2H2;;;;;;;;;/q;-4;;;10*-1;;3*-1;;;;;;;;;;;;2*+3;+4/b23-21+,24-22+;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/i;;;;;;;;;;;;;;;;;;;;;;1T;;;;;;;;;.
What are the key properties of CID 157305784?
CID 157305784 has a molecular weight of 6805.85 g/mol, XLogP of 78.60, 39 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157305784 is sourced from PubChem (CID 157305784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).