2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile

C57H30F6N6 — CID 155656805

About 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile

2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile (PubChem CID 155656805) has the molecular formula C57H30F6N6 and a molecular weight of 912.90 g/mol. Its IUPAC name is 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile.

Molecular Properties

• Compound Name: 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
• PubChem CID: 155656805
• Molecular Formula: C57H30F6N6
• Molecular Weight: 912.90 g/mol
• Exact Mass: 912.24
• IUPAC Name: 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C(F)(F)F)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C(F)(F)F)c([N+]#[C-])c1
• InChI: InChI=1S/C57H30F6N6/c1-65-39-27-38(33-64)53(50(31-39)66-2)36-25-26-52-43(28-36)42-21-11-14-24-51(42)69(52)54-44(40-19-9-12-22-46(40)56(58,59)60)29-37(30-45(54)41-20-10-13-23-47(41)57(61,62)63)49-32-48(34-15-5-3-6-16-34)67-55(68-49)35-17-7-4-8-18-35/h3-32H
• InChIKey: ULKHXAABQJPZBH-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 63.22 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	912.90
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile?

The IUPAC name of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile (CID 155656805) is 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile.

What is the SMILES notation for 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile?

The canonical SMILES for 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2c(-c3ccccc3C(F)(F)F)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2ccccc2C(F)(F)F)c([N+]#[C-])c1.

What is the InChIKey of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile?

The InChIKey is ULKHXAABQJPZBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H30F6N6/c1-65-39-27-38(33-64)53(50(31-39)66-2)36-25-26-52-43(28-36)42-21-11-14-24-51(42)69(52)54-44(40-19-9-12-22-46(40)56(58,59)60)29-37(30-45(54)41-20-10-13-23-47(41)57(61,62)63)49-32-48(34-15-5-3-6-16-34)67-55(68-49)35-17-7-4-8-18-35/h3-32H.

What are the key properties of 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile?

2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile has a molecular weight of 912.90 g/mol, XLogP of 16.59, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-(2,6-diphenylpyrimidin-4-yl)-2,6-bis[2-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]-3,5-diisocyanobenzonitrile is sourced from PubChem (CID 155656805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).