4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile

C47H29F3N4 — CID 157400805

About 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile

4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile (PubChem CID 157400805) has the molecular formula C47H29F3N4 and a molecular weight of 706.77 g/mol. Its IUPAC name is 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile.

Molecular Properties

• Compound Name: 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
• PubChem CID: 157400805
• Molecular Formula: C47H29F3N4
• Molecular Weight: 706.77 g/mol
• Exact Mass: 706.23
• IUPAC Name: 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-c1c(-c2ccc(C#N)cc2C)cccc1-n1c2ccccc2c2cc(C)ccc21
• InChI: InChI=1S/C47H29F3N4/c1-28-18-22-41-36(24-28)33-10-4-6-14-39(33)53(41)43-16-8-12-35(32-21-19-30(27-51)25-29(32)2)45(43)46-38(52-3)13-9-17-44(46)54-40-15-7-5-11-34(40)37-26-31(47(48,49)50)20-23-42(37)54/h4-26H,1-2H3
• InChIKey: QEENXYHSIXEUBK-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 38.01 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.77
LogP ≤ 5	13.27
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-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?

The IUPAC name of 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile (CID 157400805) is 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile.

What is the SMILES notation for 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?

The canonical SMILES for 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(C(F)(F)F)ccc32)c1-c1c(-c2ccc(C#N)cc2C)cccc1-n1c2ccccc2c2cc(C)ccc21.

What is the InChIKey of 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?

The InChIKey is QEENXYHSIXEUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29F3N4/c1-28-18-22-41-36(24-28)33-10-4-6-14-39(33)53(41)43-16-8-12-35(32-21-19-30(27-51)25-29(32)2)45(43)46-38(52-3)13-9-17-44(46)54-40-15-7-5-11-34(40)37-26-31(47(48,49)50)20-23-42(37)54/h4-26H,1-2H3.

What are the key properties of 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile?

4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile has a molecular weight of 706.77 g/mol, XLogP of 13.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-isocyano-6-[3-(trifluoromethyl)carbazol-9-yl]phenyl]-3-(3-methylcarbazol-9-yl)phenyl]-3-methylbenzonitrile is sourced from PubChem (CID 157400805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).