CID 157168641

C178H138F8Ir8N13O3P-9 — CID 157168641

IUPAC—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.FCc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C25H21N2.4C18H13FN.C18H14N.C13H12N.C12H9FN.C12H10N.C11H7NOP.C10H5F3N2.C5H8O2.8Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-9-11-7-4-8-12(14-11)10-5-2-1-3-6-10;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;1-4(6)3-5(2)7;;;;;;;;/h3-5,7-18H,1-2H3;4*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H,9H2;2-7,9H,1H3;1-5,7-8H;1-4,6H;3,6H,1-2H3;;;;;;;;/q10*-1;-2;;;;;;;;;+3
InChIKeyPUIOPWGKHMSZLV-UHFFFAOYSA-N
MW4227.84 g/mol
LogP43.95
Rot. Bonds12

About CID 157168641

CID 157168641 (PubChem CID 157168641) has the molecular formula C178H138F8Ir8N13O3P-9 and a molecular weight of 4227.84 g/mol.

Molecular Properties

Compound NameCID 157168641
PubChem CID157168641
Molecular FormulaC178H138F8Ir8N13O3P-9
Molecular Weight4227.84 g/mol
Exact Mass4231.77
IUPAC Name—
SMILESCC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.FCc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C25H21N2.4C18H13FN.C18H14N.C13H12N.C12H9FN.C12H10N.C11H7NOP.C10H5F3N2.C5H8O2.8Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-9-11-7-4-8-12(14-11)10-5-2-1-3-6-10;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;1-4(6)3-5(2)7;;;;;;;;/h3-5,7-18H,1-2H3;4*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H,9H2;2-7,9H,1H3;1-5,7-8H;1-4,6H;3,6H,1-2H3;;;;;;;;/q10*-1;-2;;;;;;;;;+3
InChIKeyPUIOPWGKHMSZLV-UHFFFAOYSA-N
XLogP43.95
TPSA213.50 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms211
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004227.84
LogP ≤ 543.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

4-Tert-butyl-2-phenylpyridine;4-(3,4-diphenylbenzene-6-id-1-yl)benzo[f]isoquinoline;(5-hydroxy-2,6-dimethylhept-4-en-3-ylidene)oxidanium;bis(4-hydroxypent-3-en-2-ylideneoxidanium);tetrakis(iridium(3-));4-(3-methyl-4-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;3-methyl-2-phenylpyridine;4-(3-phenylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-(3-phenylbenzene-6-id-1-yl)-8-propan-2-ylbenzo[f]isoquinoline;4-phenyl-2-phenylpyridine;2-phenylpyridine;(1,1,1-trifluoro-4-hydroxypent-3-en-2-ylidene)oxidanium
CID 157136876
CID 157159964
CID 157159964
3-(3,5-Dimethylbenzene-6-id-1-yl)-1-fluorobenzo[f]quinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-fluorobenzo[f]quinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-5-fluorobenzo[h]isoquinoline;1-(3,5-dimethylbenzene-6-id-1-yl)-6-fluorobenzo[h]isoquinoline;3-(3,5-dimethylbenzene-6-id-1-yl)-2-(trifluoromethyl)benzo[f]quinoline;pentakis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);pentakis(iridium)
CID 157182075
CID 157255877
CID 157255877
Bis(2-[4-[2,6-bis(trifluoromethyl)phenyl]-3-(trifluoromethyl)benzene-6-id-1-yl]pyridine);bis(2,7-dimethyl-9-(2-pyridin-2-ylbenzene-3-id-1-yl)carbazole);1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;bis(4-hydroxypent-3-en-2-one);5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;2-[2-[2-methyl-4,6-bis(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine;bis(3-methyl-2-(2-pyridin-3-ylbenzene-6-id-1-yl)pyridine);bis(2-(2-naphthalen-1-ylbenzene-6-id-1-yl)pyridine);bis(2-phenyl-3-(2,4,6-trimethylphenyl)pyridine);platinum;hexakis(platinum(2+));bis(9-(2-pyridin-2-ylbenzene-3-id-1-yl)carbazole);bis(2-[2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine);2-[2-[2,4,6-tris(trifluoromethyl)phenyl]benzene-6-id-1-yl]pyridine
CID 157352697
3-chloro-6-phenylpyridazine;bis(4-hydroxypent-3-en-2-one);hexakis(iridium);4-isocyano-2-(2H-naphthalen-2-id-1-yl)pyridine;bis(3-methyl-2-phenylpyridine);1-(3H-naphthalen-3-id-2-yl)isoquinoline;2-phenyl-5-(trifluoromethyl)pyridine
CID 157552389
CID 157624636
CID 157624636
CID 157669108
CID 157669108
CID 157715436
CID 157715436
10H-benzo[h]quinolin-10-ide;3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);bis(3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;3-phenylisoquinoline;2-phenylpyridine
CID 158135256
CID 158159911
CID 158159911
CID 158221117
CID 158221117

Frequently Asked Questions

What is the IUPAC name of CID 157168641?
The IUPAC name of CID 157168641 (CID 157168641) is not available.
What is the SMILES notation for CID 157168641?
The canonical SMILES for CID 157168641 is CC(=O)C=C(C)O.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2c([c-]ccc2F)-c2nccc3cccc1c23.CC1(C)c2ccc[c-]c2-c2nccc3cccc1c23.Cc1cc[c-]c(-c2cc(C)ccn2)c1.Cc1ccc(N(c2ccc(C)cc2)c2cc[c-]c(-c3ccccn3)c2)cc1.Cc1cccc(-c2[c-]cccc2)n1.FC(F)(F)c1cc(-c2[c-]cccc2)[n-]n1.FCc1cccc(-c2[c-]cccc2)n1.O=Pc1cccc(-c2[c-]cccc2)n1.[Ir+3].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of CID 157168641?
The InChIKey is PUIOPWGKHMSZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2.4C18H13FN.C18H14N.C13H12N.C12H9FN.C12H10N.C11H7NOP.C10H5F3N2.C5H8O2.8Ir/c1-19-9-13-22(14-10-19)27(23-15-11-20(2)12-16-23)24-7-5-6-21(18-24)25-8-3-4-17-26-25;4*1-18(2)13-7-3-5-11-9-10-20-17(15(11)13)12-6-4-8-14(19)16(12)18;1-18(2)14-8-4-3-7-13(14)17-16-12(10-11-19-17)6-5-9-15(16)18;1-10-4-3-5-12(8-10)13-9-11(2)6-7-14-13;13-9-11-7-4-8-12(14-11)10-5-2-1-3-6-10;1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;13-14-11-8-4-7-10(12-11)9-5-2-1-3-6-9;11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7;1-4(6)3-5(2)7;;;;;;;;/h3-5,7-18H,1-2H3;4*3-5,7-10H,1-2H3;3-6,8-11H,1-2H3;3-4,6-9H,1-2H3;1-5,7-8H,9H2;2-7,9H,1H3;1-5,7-8H;1-4,6H;3,6H,1-2H3;;;;;;;;/q10*-1;-2;;;;;;;;;+3.
What are the key properties of CID 157168641?
CID 157168641 has a molecular weight of 4227.84 g/mol, XLogP of 43.95, 12 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157168641 is sourced from PubChem (CID 157168641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).