2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile

C118H71F3N10 — CID 157141802

About 2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile

2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile (PubChem CID 157141802) has the molecular formula C118H71F3N10 and a molecular weight of 1685.93 g/mol. Its IUPAC name is 2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile.

Molecular Properties

• Compound Name: 2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
• PubChem CID: 157141802
• Molecular Formula: C118H71F3N10
• Molecular Weight: 1685.93 g/mol
• Exact Mass: 1684.58
• IUPAC Name: 2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile
• SMILES: [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)cc2-c2c([N+]#[C-])cccc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1.[C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1c(-c2c(C)cccc2C)cccc1-n1c2ccccc2c2cc(-c3ccccc3C#N)ccc21
• InChI: InChI=1S/C59H34F3N5.C59H37N5/c1-36-12-8-19-49(59(60,61)62)57(36)42-26-29-55(66-51-21-6-4-17-44(51)46-33-41(25-27-53(46)66)39-15-10-16-43(31-39)64-2)48(34-42)58-50(65-3)20-11-23-56(58)67-52-22-7-5-18-45(52)47-32-40(24-28-54(47)67)38-14-9-13-37(30-38)35-63;1-37-16-13-17-38(2)57(37)46-23-14-28-55(63-51-26-11-8-21-44(51)47-34-39(30-32-53(47)63)42-19-6-5-18-41(42)36-60)58(46)59-50(62-4)25-15-29-56(59)64-52-27-12-9-22-45(52)48-35-40(31-33-54(48)64)43-20-7-10-24-49(43)61-3/h4-34H,1H3;5-35H,1-2H3
• InChIKey: AKGSFBVLELROSR-UHFFFAOYSA-N
• XLogP: 32.99
• TPSA: 84.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1685.93
LogP ≤ 5	32.99
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 2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile?

The IUPAC name of 2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile (CID 157141802) is 2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile.

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

The canonical SMILES for 2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile is [C-]#[N+]c1cccc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)cc2-c2c([N+]#[C-])cccc2-n2c3ccccc3c3cc(-c4cccc(C#N)c4)ccc32)c1.[C-]#[N+]c1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1cccc([N+]#[C-])c1-c1c(-c2c(C)cccc2C)cccc1-n1c2ccccc2c2cc(-c3ccccc3C#N)ccc21.

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

The InChIKey is AKGSFBVLELROSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H34F3N5.C59H37N5/c1-36-12-8-19-49(59(60,61)62)57(36)42-26-29-55(66-51-21-6-4-17-44(51)46-33-41(25-27-53(46)66)39-15-10-16-43(31-39)64-2)48(34-42)58-50(65-3)20-11-23-56(58)67-52-22-7-5-18-45(52)47-32-40(24-28-54(47)67)38-14-9-13-37(30-38)35-63;1-37-16-13-17-38(2)57(37)46-23-14-28-55(63-51-26-11-8-21-44(51)47-34-39(30-32-53(47)63)42-19-6-5-18-41(42)36-60)58(46)59-50(62-4)25-15-29-56(59)64-52-27-12-9-22-45(52)48-35-40(31-33-54(48)64)43-20-7-10-24-49(43)61-3/h4-34H,1H3;5-35H,1-2H3.

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

2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile has a molecular weight of 1685.93 g/mol, XLogP of 32.99, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[3-(2,6-dimethylphenyl)-2-[2-isocyano-6-[3-(2-isocyanophenyl)carbazol-9-yl]phenyl]phenyl]carbazol-3-yl]benzonitrile;3-[9-[3-isocyano-2-[2-[3-(3-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]phenyl]carbazol-3-yl]benzonitrile is sourced from PubChem (CID 157141802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).