2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid

C136H93F4Ir2N12O6-3 — CID 158918714

About 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid

2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid (PubChem CID 158918714) has the molecular formula C136H93F4Ir2N12O6-3 and a molecular weight of 2451.74 g/mol. Its IUPAC name is 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid
• PubChem CID: 158918714
• Molecular Formula: C136H93F4Ir2N12O6-3
• Molecular Weight: 2451.74 g/mol
• Exact Mass: 2451.66
• IUPAC Name: 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.Cc1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.Cc1ccc(-n2c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3c3cc(-c4ccc(-c5nc6ccccc6o5)cc4)ccc32)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].c1ccc2c(c1)c1ccccc1n2-c1cncc(-c2cncc(-n3c4ccccc4c4ccccc43)c2)c1
• InChI: InChI=1S/C45H29N3O2.C34H22N4.C24H17N2.2C11H6F2N.C6H5NO2.C5H8O2.2Ir/c1-28-10-22-35(23-11-28)48-40-24-20-33(29-12-16-31(17-13-29)44-46-38-6-2-4-8-42(38)49-44)26-36(40)37-27-34(21-25-41(37)48)30-14-18-32(19-15-30)45-47-39-7-3-5-9-43(39)50-45;1-5-13-31-27(9-1)28-10-2-6-14-32(28)37(31)25-17-23(19-35-21-25)24-18-26(22-36-20-24)38-33-15-7-3-11-29(33)30-12-4-8-16-34(30)38;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;/h2-27H,1H3;1-22H;2-11,13-16H,1H3;2*1-4,6-7H;1-4H,(H,8,9);3,6H,1-2H3;;/q;;3*-1
• InChIKey: STFHWXHKPDVNCX-UHFFFAOYSA-N
• XLogP: 33.80
• TPSA: 223.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2451.74
LogP ≤ 5	33.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid?

The IUPAC name of 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid (CID 158918714) is 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid.

What is the SMILES notation for 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid?

The canonical SMILES for 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid is CC(=O)C=C(C)O.Cc1ccc(-c2[c-]cc3c(c2)c2ccccc2n3-c2ccccc2)nc1.Cc1ccc(-n2c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3c3cc(-c4ccc(-c5nc6ccccc6o5)cc4)ccc32)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.O=C(O)c1ccccn1.[Ir].[Ir].c1ccc2c(c1)c1ccccc1n2-c1cncc(-c2cncc(-n3c4ccccc4c4ccccc43)c2)c1.

What is the InChIKey of 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid?

The InChIKey is STFHWXHKPDVNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N3O2.C34H22N4.C24H17N2.2C11H6F2N.C6H5NO2.C5H8O2.2Ir/c1-28-10-22-35(23-11-28)48-40-24-20-33(29-12-16-31(17-13-29)44-46-38-6-2-4-8-42(38)49-44)26-36(40)37-27-34(21-25-41(37)48)30-14-18-32(19-15-30)45-47-39-7-3-5-9-43(39)50-45;1-5-13-31-27(9-1)28-10-2-6-14-32(28)37(31)25-17-23(19-35-21-25)24-18-26(22-36-20-24)38-33-15-7-3-11-29(33)30-12-4-8-16-34(30)38;1-17-11-13-22(25-16-17)18-12-14-24-21(15-18)20-9-5-6-10-23(20)26(24)19-7-3-2-4-8-19;2*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;/h2-27H,1H3;1-22H;2-11,13-16H,1H3;2*1-4,6-7H;1-4H,(H,8,9);3,6H,1-2H3;;/q;;3*-1;;;;.

What are the key properties of 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid?

2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid has a molecular weight of 2451.74 g/mol, XLogP of 33.80, 14 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[4-(1,3-benzoxazol-2-yl)phenyl]-9-(4-methylphenyl)carbazol-3-yl]phenyl]-1,3-benzoxazole;9-[5-(5-carbazol-9-yl-3-pyridinyl)-3-pyridinyl]carbazole;bis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);4-hydroxypent-3-en-2-one;bis(iridium);3-(5-methyl-2-pyridinyl)-9-phenyl-2H-carbazol-2-ide;pyridine-2-carboxylic acid is sourced from PubChem (CID 158918714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).