9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole

C73H55N3 — CID 159953116

About 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole

9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole (PubChem CID 159953116) has the molecular formula C73H55N3 and a molecular weight of 974.26 g/mol. Its IUPAC name is 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole.

Molecular Properties

• Compound Name: 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole
• PubChem CID: 159953116
• Molecular Formula: C73H55N3
• Molecular Weight: 974.26 g/mol
• Exact Mass: 973.44
• IUPAC Name: 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccc(-c4ccccc4C)cc3c3cc(-c4ccccc4C)ccc32)c1-c1c(-c2ccc(C)cc2C)cccc1-n1c2ccc(-c3ccccc3C)cc2c2cc(-c3ccccc3C)ccc21
• InChI: InChI=1S/C73H55N3/c1-45-30-35-59(50(6)40-45)60-26-16-28-70(75-66-36-31-51(55-22-12-8-18-46(55)2)41-61(66)62-42-52(32-37-67(62)75)56-23-13-9-19-47(56)3)72(60)73-65(74-7)27-17-29-71(73)76-68-38-33-53(57-24-14-10-20-48(57)4)43-63(68)64-44-54(34-39-69(64)76)58-25-15-11-21-49(58)5/h8-44H,1-6H3
• InChIKey: MDHNULMCCNRGNU-UHFFFAOYSA-N
• XLogP: 20.28
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	974.26
LogP ≤ 5	20.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole?

The IUPAC name of 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole (CID 159953116) is 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole.

What is the SMILES notation for 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole?

The canonical SMILES for 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole is [C-]#[N+]c1cccc(-n2c3ccc(-c4ccccc4C)cc3c3cc(-c4ccccc4C)ccc32)c1-c1c(-c2ccc(C)cc2C)cccc1-n1c2ccc(-c3ccccc3C)cc2c2cc(-c3ccccc3C)ccc21.

What is the InChIKey of 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole?

The InChIKey is MDHNULMCCNRGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H55N3/c1-45-30-35-59(50(6)40-45)60-26-16-28-70(75-66-36-31-51(55-22-12-8-18-46(55)2)41-61(66)62-42-52(32-37-67(62)75)56-23-13-9-19-47(56)3)72(60)73-65(74-7)27-17-29-71(73)76-68-38-33-53(57-24-14-10-20-48(57)4)43-63(68)64-44-54(34-39-69(64)76)58-25-15-11-21-49(58)5/h8-44H,1-6H3.

What are the key properties of 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole?

9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole has a molecular weight of 974.26 g/mol, XLogP of 20.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole is sourced from PubChem (CID 159953116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).