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

C61H44N4 — CID 159884124

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

4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile (PubChem CID 159884124) has the molecular formula C61H44N4 and a molecular weight of 833.05 g/mol. Its IUPAC name is 4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
• PubChem CID: 159884124
• Molecular Formula: C61H44N4
• Molecular Weight: 833.05 g/mol
• Exact Mass: 832.36
• IUPAC Name: 4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1c(-c2ccc(C#N)cc2C)cccc1-n1c2ccccc2c2cc(-c3ccc(C)cc3C)ccc21
• InChI: InChI=1S/C61H44N4/c1-37-21-26-45(39(3)31-37)43-24-29-56-51(34-43)48-13-7-9-17-54(48)64(56)58-19-11-15-50(47-28-23-42(36-62)33-41(47)5)60(58)61-53(63-6)16-12-20-59(61)65-55-18-10-8-14-49(55)52-35-44(25-30-57(52)65)46-27-22-38(2)32-40(46)4/h7-35H,1-5H3
• InChIKey: XKJAQRGUKFQCMH-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.05
LogP ≤ 5	16.51
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 4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile?

The IUPAC name of 4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile (CID 159884124) is 4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile.

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

The canonical SMILES for 4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1c(-c2ccc(C#N)cc2C)cccc1-n1c2ccccc2c2cc(-c3ccc(C)cc3C)ccc21.

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

The InChIKey is XKJAQRGUKFQCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44N4/c1-37-21-26-45(39(3)31-37)43-24-29-56-51(34-43)48-13-7-9-17-54(48)64(56)58-19-11-15-50(47-28-23-42(36-62)33-41(47)5)60(58)61-53(63-6)16-12-20-59(61)65-55-18-10-8-14-49(55)52-35-44(25-30-57(52)65)46-27-22-38(2)32-40(46)4/h7-35H,1-5H3.

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

4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile has a molecular weight of 833.05 g/mol, XLogP of 16.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-(2,4-dimethylphenyl)carbazol-9-yl]-2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 159884124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).