9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol)

C168H138F8Ir2N12O2-4 — CID 157236934

About 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol)

9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol) (PubChem CID 157236934) has the molecular formula C168H138F8Ir2N12O2-4 and a molecular weight of 2893.45 g/mol. Its IUPAC name is 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol).

Molecular Properties

• Compound Name: 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol)
• PubChem CID: 157236934
• Molecular Formula: C168H138F8Ir2N12O2-4
• Molecular Weight: 2893.45 g/mol
• Exact Mass: 2893.02
• IUPAC Name: 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol)
• SMILES: C=C(O)c1ccccn1.C=C(O)c1ccccn1.CC(C)(C)Cc1ccc2c(c1)c1cc(CC(C)(C)C)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(CC(C)(C)C)cc4c4cc(CC(C)(C)C)ccc43)cc2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1
• InChI: InChI=1S/C56H64N2.C54H36N4.4C11H6F2N.2C7H7NO.2Ir/c1-53(2,3)33-37-13-25-49-45(29-37)46-30-38(34-54(4,5)6)14-26-50(46)57(49)43-21-17-41(18-22-43)42-19-23-44(24-20-42)58-51-27-15-39(35-55(7,8)9)31-47(51)48-32-40(16-28-52(48)58)36-56(10,11)12;1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-6(9)7-4-2-3-5-8-7;;/h13-32H,33-36H2,1-12H3;1-36H;4*1-4,6-7H;2*2-5,9H,1H2;;/q;;4*-1
• InChIKey: QUTVSMQTOKUDJA-UHFFFAOYSA-N
• XLogP: 44.87
• TPSA: 145.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2893.45
LogP ≤ 5	44.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol)?

The IUPAC name of 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol) (CID 157236934) is 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol).

What is the SMILES notation for 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol)?

The canonical SMILES for 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol) is C=C(O)c1ccccn1.C=C(O)c1ccccn1.CC(C)(C)Cc1ccc2c(c1)c1cc(CC(C)(C)C)ccc1n2-c1ccc(-c2ccc(-n3c4ccc(CC(C)(C)C)cc4c4cc(CC(C)(C)C)ccc43)cc2)cc1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.Fc1c[c-]c(-c2ccccn2)c(F)c1.[Ir].[Ir].c1ccc2c(c1)c1ccccc1n2-c1ccc(N(c2ccc(-n3c4ccccc4c4ccccc43)cc2)c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc1.

What is the InChIKey of 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol)?

The InChIKey is QUTVSMQTOKUDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H64N2.C54H36N4.4C11H6F2N.2C7H7NO.2Ir/c1-53(2,3)33-37-13-25-49-45(29-37)46-30-38(34-54(4,5)6)14-26-50(46)57(49)43-21-17-41(18-22-43)42-19-23-44(24-20-42)58-51-27-15-39(35-55(7,8)9)31-47(51)48-32-40(16-28-52(48)58)36-56(10,11)12;1-7-19-49-43(13-1)44-14-2-8-20-50(44)56(49)40-31-25-37(26-32-40)55(38-27-33-41(34-28-38)57-51-21-9-3-15-45(51)46-16-4-10-22-52(46)57)39-29-35-42(36-30-39)58-53-23-11-5-17-47(53)48-18-6-12-24-54(48)58;4*12-8-4-5-9(10(13)7-8)11-3-1-2-6-14-11;2*1-6(9)7-4-2-3-5-8-7;;/h13-32H,33-36H2,1-12H3;1-36H;4*1-4,6-7H;2*2-5,9H,1H2;;/q;;4*-1;;;;.

What are the key properties of 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol)?

9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol) has a molecular weight of 2893.45 g/mol, XLogP of 44.87, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[4-[3,6-bis(2,2-dimethylpropyl)carbazol-9-yl]phenyl]phenyl]-3,6-bis(2,2-dimethylpropyl)carbazole;4-carbazol-9-yl-N,N-bis(4-carbazol-9-ylphenyl)aniline;tetrakis(2-(2,4-difluorobenzene-6-id-1-yl)pyridine);bis(iridium);bis(1-pyridin-2-ylethenol) is sourced from PubChem (CID 157236934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).