3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole

C61H44F3N3 — CID 159181024

About 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole

3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole (PubChem CID 159181024) has the molecular formula C61H44F3N3 and a molecular weight of 876.04 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole
• PubChem CID: 159181024
• Molecular Formula: C61H44F3N3
• Molecular Weight: 876.04 g/mol
• Exact Mass: 875.35
• IUPAC Name: 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole
• SMILES: [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1c(-c2cc(C)cc(C(F)(F)F)c2)cccc1-n1c2ccccc2c2cc(-c3ccc(C)cc3C)ccc21
• InChI: InChI=1S/C61H44F3N3/c1-36-21-25-45(39(4)29-36)41-23-27-55-50(34-41)48-13-7-9-17-53(48)66(55)57-19-11-15-47(43-31-38(3)32-44(33-43)61(62,63)64)59(57)60-52(65-6)16-12-20-58(60)67-54-18-10-8-14-49(54)51-35-42(24-28-56(51)67)46-26-22-37(2)30-40(46)5/h7-35H,1-5H3
• InChIKey: WGSHTDLLBCFVPV-UHFFFAOYSA-N
• XLogP: 17.66
• TPSA: 14.22 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.04
LogP ≤ 5	17.66
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-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole?

The IUPAC name of 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole (CID 159181024) is 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole.

What is the SMILES notation for 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole?

The canonical SMILES for 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole is [C-]#[N+]c1cccc(-n2c3ccccc3c3cc(-c4ccc(C)cc4C)ccc32)c1-c1c(-c2cc(C)cc(C(F)(F)F)c2)cccc1-n1c2ccccc2c2cc(-c3ccc(C)cc3C)ccc21.

What is the InChIKey of 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole?

The InChIKey is WGSHTDLLBCFVPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H44F3N3/c1-36-21-25-45(39(4)29-36)41-23-27-55-50(34-41)48-13-7-9-17-53(48)66(55)57-19-11-15-47(43-31-38(3)32-44(33-43)61(62,63)64)59(57)60-52(65-6)16-12-20-58(60)67-54-18-10-8-14-49(54)51-35-42(24-28-56(51)67)46-26-22-37(2)30-40(46)5/h7-35H,1-5H3.

What are the key properties of 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole?

3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole has a molecular weight of 876.04 g/mol, XLogP of 17.66, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylphenyl)-9-[2-[2-[3-(2,4-dimethylphenyl)carbazol-9-yl]-6-isocyanophenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]phenyl]carbazole is sourced from PubChem (CID 159181024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).