9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole

C49H36F3N3 — CID 160652858

About 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole

9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole (PubChem CID 160652858) has the molecular formula C49H36F3N3 and a molecular weight of 723.84 g/mol. Its IUPAC name is 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole.

Molecular Properties

• Compound Name: 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
• PubChem CID: 160652858
• Molecular Formula: C49H36F3N3
• Molecular Weight: 723.84 g/mol
• Exact Mass: 723.29
• IUPAC Name: 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1c(-c2cc(C)cc(C(F)(F)F)c2)cccc1-n1c2ccc(C)cc2c2cc(C)ccc21
• InChI: InChI=1S/C49H36F3N3/c1-28-13-17-41-36(23-28)37-24-29(2)14-18-42(37)54(41)45-11-7-9-35(33-21-32(5)22-34(27-33)49(50,51)52)47(45)48-40(53-6)10-8-12-46(48)55-43-19-15-30(3)25-38(43)39-26-31(4)16-20-44(39)55/h7-27H,1-5H3
• InChIKey: HEYAYHNLKWQJAB-UHFFFAOYSA-N
• XLogP: 14.33
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.84
LogP ≤ 5	14.33
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-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?

The IUPAC name of 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole (CID 160652858) is 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole.

What is the SMILES notation for 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?

The canonical SMILES for 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole is [C-]#[N+]c1cccc(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1c(-c2cc(C)cc(C(F)(F)F)c2)cccc1-n1c2ccc(C)cc2c2cc(C)ccc21.

What is the InChIKey of 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?

The InChIKey is HEYAYHNLKWQJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36F3N3/c1-28-13-17-41-36(23-28)37-24-29(2)14-18-42(37)54(41)45-11-7-9-35(33-21-32(5)22-34(27-33)49(50,51)52)47(45)48-40(53-6)10-8-12-46(48)55-43-19-15-30(3)25-38(43)39-26-31(4)16-20-44(39)55/h7-27H,1-5H3.

What are the key properties of 9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole?

9-[2-[2-(3,6-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole has a molecular weight of 723.84 g/mol, XLogP of 14.33, 4 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-dimethylcarbazol-9-yl)-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]-3,6-dimethylcarbazole is sourced from PubChem (CID 160652858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).