9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline

C73H51F3IrN3O2- — CID 157332938

IUPAC9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
SMILESCC(=O)C=C(C)O.FC(F)(F)c1ccc(-c2cc[c-]c(-c3cc(-c4ccccc4)c4cc5ccccc5cc4n3)c2)cc1.[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.C32H19F3N.C5H8O2.Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;33-32(34,35)27-15-13-21(14-16-27)23-11-6-12-26(17-23)30-20-28(22-7-2-1-3-8-22)29-18-24-9-4-5-10-25(24)19-31(29)36-30;1-4(6)3-5(2)7;/h1-24H;1-11,13-20H;3,6H,1-2H3;/q;-1;;
InChIKeyRPTFAFSYNLECCO-UHFFFAOYSA-N
MW1251.44 g/mol
LogP19.79
Rot. Bonds7

About 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline

9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline (PubChem CID 157332938) has the molecular formula C73H51F3IrN3O2- and a molecular weight of 1251.44 g/mol. Its IUPAC name is 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline.

Molecular Properties

Compound Name9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
PubChem CID157332938
Molecular FormulaC73H51F3IrN3O2-
Molecular Weight1251.44 g/mol
Exact Mass1251.36
IUPAC Name9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline
SMILESCC(=O)C=C(C)O.FC(F)(F)c1ccc(-c2cc[c-]c(-c3cc(-c4ccccc4)c4cc5ccccc5cc4n3)c2)cc1.[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C36H24N2.C32H19F3N.C5H8O2.Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;33-32(34,35)27-15-13-21(14-16-27)23-11-6-12-26(17-23)30-20-28(22-7-2-1-3-8-22)29-18-24-9-4-5-10-25(24)19-31(29)36-30;1-4(6)3-5(2)7;/h1-24H;1-11,13-20H;3,6H,1-2H3;/q;-1;;
InChIKeyRPTFAFSYNLECCO-UHFFFAOYSA-N
XLogP19.79
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001251.44
LogP ≤ 519.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline with MolForge

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Related Compounds

CID 139046347
CID 139046347
CID 168306203
CID 168306203
9-(6-Carbazol-9-ylpyren-1-yl)carbazole
CID 90336808
1,4-Bis(9-(naphthalen-2-yl)-9h-carbazol-3-yl)benzene
CID 126590420
9-[4-[2-[4-[3,6-Bis(2,4-dimethylphenyl)carbazol-9-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3,6-bis(2,4-dimethylphenyl)carbazole
CID 57558511
9-[4-[2-[4-[3,6-Bis(2,4,6-trimethylphenyl)carbazol-9-yl]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 57558512
9-[4-[1,1,1,3,3,3-Hexafluoro-2-[4-(2,3,4,6,7-pentamethylcarbazol-9-yl)phenyl]propan-2-yl]phenyl]-2,3,4,6,7-pentamethylcarbazole
CID 57558571
9-[4-[4-Carbazol-9-yl-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)phenyl]-3-methylcarbazole
CID 57739011
2-(9,9-dimethyl-3H-fluoren-3-id-2-yl)quinoline;(Z)-1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;iridium
CID 57739186
9-(4-fluorophenyl)-N-[4-[10-[[9-(4-fluorophenyl)carbazol-3-yl]-naphthalen-2-ylamino]anthracen-9-yl]phenyl]-N-naphthalen-2-ylcarbazol-3-amine
CID 57816081
9-(4-fluorophenyl)-N-[4-[10-[[9-(4-fluorophenyl)carbazol-3-yl]-naphthalen-1-ylamino]anthracen-9-yl]phenyl]-N-naphthalen-1-ylcarbazol-3-amine
CID 57816090
9-(4-fluorophenyl)-N-[4-[10-(N-[9-(4-fluorophenyl)carbazol-3-yl]-4-methylanilino)anthracen-9-yl]phenyl]-N-(4-methylphenyl)carbazol-3-amine
CID 57816113

Frequently Asked Questions

What is the IUPAC name of 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline?
The IUPAC name of 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline (CID 157332938) is 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline.
What is the SMILES notation for 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline?
The canonical SMILES for 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline is CC(=O)C=C(C)O.FC(F)(F)c1ccc(-c2cc[c-]c(-c3cc(-c4ccccc4)c4cc5ccccc5cc4n3)c2)cc1.[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline?
The InChIKey is RPTFAFSYNLECCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24N2.C32H19F3N.C5H8O2.Ir/c1-5-13-33-29(9-1)30-10-2-6-14-34(30)37(33)27-21-17-25(18-22-27)26-19-23-28(24-20-26)38-35-15-7-3-11-31(35)32-12-4-8-16-36(32)38;33-32(34,35)27-15-13-21(14-16-27)23-11-6-12-26(17-23)30-20-28(22-7-2-1-3-8-22)29-18-24-9-4-5-10-25(24)19-31(29)36-30;1-4(6)3-5(2)7;/h1-24H;1-11,13-20H;3,6H,1-2H3;/q;-1;;.
What are the key properties of 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline?
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline has a molecular weight of 1251.44 g/mol, XLogP of 19.79, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;4-hydroxypent-3-en-2-one;iridium;4-phenyl-2-[3-[4-(trifluoromethyl)phenyl]benzene-6-id-1-yl]benzo[g]quinoline is sourced from PubChem (CID 157332938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).