9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole

C68H54N4 — CID 153494743

About 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole

9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole (PubChem CID 153494743) has the molecular formula C68H54N4 and a molecular weight of 927.21 g/mol. Its IUPAC name is 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole
• PubChem CID: 153494743
• Molecular Formula: C68H54N4
• Molecular Weight: 927.21 g/mol
• Exact Mass: 926.43
• IUPAC Name: 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole
• SMILES: [C-]#[N+]c1cc(-n2c3cc(-c4ccc(C)cc4C)ccc3c3ccc(-c4ccc(C)cc4C)cc32)c(-n2c3cc(-c4ccc(C)cc4C)ccc3c3ccc(-c4ccc(C)cc4C)cc32)cc1-c1ccncc1
• InChI: InChI=1S/C68H54N4/c1-40-10-18-53(44(5)30-40)49-14-22-57-58-23-15-50(54-19-11-41(2)31-45(54)6)35-64(58)71(63(57)34-49)67-38-61(48-26-28-70-29-27-48)62(69-9)39-68(67)72-65-36-51(55-20-12-42(3)32-46(55)7)16-24-59(65)60-25-17-52(37-66(60)72)56-21-13-43(4)33-47(56)8/h10-39H,1-8H3
• InChIKey: BHRIDLGWICIUEG-UHFFFAOYSA-N
• XLogP: 18.63
• TPSA: 27.11 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	927.21
LogP ≤ 5	18.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole?

The IUPAC name of 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole (CID 153494743) is 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole.

What is the SMILES notation for 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole?

The canonical SMILES for 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole is [C-]#[N+]c1cc(-n2c3cc(-c4ccc(C)cc4C)ccc3c3ccc(-c4ccc(C)cc4C)cc32)c(-n2c3cc(-c4ccc(C)cc4C)ccc3c3ccc(-c4ccc(C)cc4C)cc32)cc1-c1ccncc1.

What is the InChIKey of 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole?

The InChIKey is BHRIDLGWICIUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H54N4/c1-40-10-18-53(44(5)30-40)49-14-22-57-58-23-15-50(54-19-11-41(2)31-45(54)6)35-64(58)71(63(57)34-49)67-38-61(48-26-28-70-29-27-48)62(69-9)39-68(67)72-65-36-51(55-20-12-42(3)32-46(55)7)16-24-59(65)60-25-17-52(37-66(60)72)56-21-13-43(4)33-47(56)8/h10-39H,1-8H3.

What are the key properties of 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole?

9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole has a molecular weight of 927.21 g/mol, XLogP of 18.63, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2,7-bis(2,4-dimethylphenyl)carbazol-9-yl]-4-isocyano-5-pyridin-4-ylphenyl]-2,7-bis(2,4-dimethylphenyl)carbazole is sourced from PubChem (CID 153494743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).