2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile

C67H48N4 — CID 161252302

About 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile

2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile (PubChem CID 161252302) has the molecular formula C67H48N4 and a molecular weight of 909.15 g/mol. Its IUPAC name is 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile.

Molecular Properties

• Compound Name: 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile
• PubChem CID: 161252302
• Molecular Formula: C67H48N4
• Molecular Weight: 909.15 g/mol
• Exact Mass: 908.39
• IUPAC Name: 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3cc(-c4ccc(C)cc4)ccc3c3ccc(-c4ccc(C)cc4)cc32)c(-n2c3cc(-c4ccc(C)cc4)ccc3c3ccc(-c4ccc(C)cc4)cc32)cc1-c1ccc(C)cc1C#N
• InChI: InChI=1S/C67H48N4/c1-41-7-16-46(17-8-41)50-24-29-56-57-30-25-51(47-18-9-42(2)10-19-47)35-63(57)70(62(56)34-50)66-38-60(55-28-15-45(5)33-54(55)40-68)61(69-6)39-67(66)71-64-36-52(48-20-11-43(3)12-21-48)26-31-58(64)59-32-27-53(37-65(59)71)49-22-13-44(4)14-23-49/h7-39H,1-5H3
• InChIKey: SVDQSCPRLVBNAW-UHFFFAOYSA-N
• XLogP: 18.18
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.15
LogP ≤ 5	18.18
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 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile?

The IUPAC name of 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile (CID 161252302) is 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile.

What is the SMILES notation for 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile?

The canonical SMILES for 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile is [C-]#[N+]c1cc(-n2c3cc(-c4ccc(C)cc4)ccc3c3ccc(-c4ccc(C)cc4)cc32)c(-n2c3cc(-c4ccc(C)cc4)ccc3c3ccc(-c4ccc(C)cc4)cc32)cc1-c1ccc(C)cc1C#N.

What is the InChIKey of 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile?

The InChIKey is SVDQSCPRLVBNAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H48N4/c1-41-7-16-46(17-8-41)50-24-29-56-57-30-25-51(47-18-9-42(2)10-19-47)35-63(57)70(62(56)34-50)66-38-60(55-28-15-45(5)33-54(55)40-68)61(69-6)39-67(66)71-64-36-52(48-20-11-43(3)12-21-48)26-31-58(64)59-32-27-53(37-65(59)71)49-22-13-44(4)14-23-49/h7-39H,1-5H3.

What are the key properties of 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile?

2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile has a molecular weight of 909.15 g/mol, XLogP of 18.18, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,5-bis[2,7-bis(4-methylphenyl)carbazol-9-yl]-2-isocyanophenyl]-5-methylbenzonitrile is sourced from PubChem (CID 161252302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).