3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole

C53H44F3N3 — CID 161021692

About 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole

3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 161021692) has the molecular formula C53H44F3N3 and a molecular weight of 779.95 g/mol. Its IUPAC name is 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
• PubChem CID: 161021692
• Molecular Formula: C53H44F3N3
• Molecular Weight: 779.95 g/mol
• Exact Mass: 779.35
• IUPAC Name: 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
• SMILES: [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2cc(C(C)(C)C)ccc21
• InChI: InChI=1S/C53H44F3N3/c1-32-27-36(53(54,55)56)18-22-38(32)33-17-24-49(59-47-16-12-10-14-40(47)44-30-35(52(5,6)7)20-26-50(44)59)42(28-33)41-31-37(21-23-45(41)57-8)58-46-15-11-9-13-39(46)43-29-34(51(2,3)4)19-25-48(43)58/h9-31H,1-7H3
• InChIKey: XTPPHSWYBRQXGU-UHFFFAOYSA-N
• XLogP: 15.69
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	779.95
LogP ≤ 5	15.69
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 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole?

The IUPAC name of 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole (CID 161021692) is 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole.

What is the SMILES notation for 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole?

The canonical SMILES for 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3cc(C(C)(C)C)ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2cc(C(C)(C)C)ccc21.

What is the InChIKey of 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole?

The InChIKey is XTPPHSWYBRQXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44F3N3/c1-32-27-36(53(54,55)56)18-22-38(32)33-17-24-49(59-47-16-12-10-14-40(47)44-30-35(52(5,6)7)20-26-50(44)59)42(28-33)41-31-37(21-23-45(41)57-8)58-46-15-11-9-13-39(46)43-29-34(51(2,3)4)19-25-48(43)58/h9-31H,1-7H3.

What are the key properties of 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole?

3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 779.95 g/mol, XLogP of 15.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 161021692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).