9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile

C53H30F3N7 — CID 158080457

About 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile

9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile (PubChem CID 158080457) has the molecular formula C53H30F3N7 and a molecular weight of 821.87 g/mol. Its IUPAC name is 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile.

Molecular Properties

• Compound Name: 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
• PubChem CID: 158080457
• Molecular Formula: C53H30F3N7
• Molecular Weight: 821.87 g/mol
• Exact Mass: 821.25
• IUPAC Name: 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile
• SMILES: [C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2c1
• InChI: InChI=1S/C53H30F3N7/c1-58-39-23-25-41-40-24-22-33(32-57)26-48(40)63(49(41)29-39)50-42(47-31-46(36-18-10-4-11-19-36)59-51(62-47)37-20-12-5-13-21-37)27-38(53(54,55)56)28-43(50)52-60-44(34-14-6-2-7-15-34)30-45(61-52)35-16-8-3-9-17-35/h2-31H
• InChIKey: GCDOVFUOMBEVEZ-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 84.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.87
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?

The IUPAC name of 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile (CID 158080457) is 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile.

What is the SMILES notation for 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?

The canonical SMILES for 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile is [C-]#[N+]c1ccc2c3ccc(C#N)cc3n(-c3c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)cc(C(F)(F)F)cc3-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)c2c1.

What is the InChIKey of 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?

The InChIKey is GCDOVFUOMBEVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F3N7/c1-58-39-23-25-41-40-24-22-33(32-57)26-48(40)63(49(41)29-39)50-42(47-31-46(36-18-10-4-11-19-36)59-51(62-47)37-20-12-5-13-21-37)27-38(53(54,55)56)28-43(50)52-60-44(34-14-6-2-7-15-34)30-45(61-52)35-16-8-3-9-17-35/h2-31H.

What are the key properties of 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile?

9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile has a molecular weight of 821.87 g/mol, XLogP of 13.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(2,6-diphenylpyrimidin-4-yl)-6-(4,6-diphenylpyrimidin-2-yl)-4-(trifluoromethyl)phenyl]-7-isocyanocarbazole-2-carbonitrile is sourced from PubChem (CID 158080457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).