4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile

C173H96F9N17 — CID 157114048

About 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile

4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (PubChem CID 157114048) has the molecular formula C173H96F9N17 and a molecular weight of 2583.77 g/mol. Its IUPAC name is 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• PubChem CID: 157114048
• Molecular Formula: C173H96F9N17
• Molecular Weight: 2583.77 g/mol
• Exact Mass: 2581.79
• IUPAC Name: 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile
• SMILES: [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1-c1c(C)cccc1C(F)(F)F.[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4cc([N+]#[C-])c(-c5c(C)cccc5C(F)(F)F)cc4-n4c5cc(-c6ccc(C#N)cc6)ccc5c5ccc(-c6ccc([N+]#[C-])cc6)cc54)c3c2)cc1.[C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cc([N+]#[C-])c(-c5c(C)cccc5C(F)(F)F)cc4-n4c5ccccc5c5ccc(-c6ccc(C#N)cc6)cc54)c3c2)cc1
• InChI: InChI=1S/C67H36F3N7.2C53H30F3N5/c1-40-6-5-7-58(67(68,69)70)66(40)57-36-64(76-60-32-47(43-12-8-41(38-71)9-13-43)20-28-53(60)54-30-22-49(34-61(54)76)45-16-24-51(73-2)25-17-45)65(37-59(57)75-4)77-62-33-48(44-14-10-42(39-72)11-15-44)21-29-55(62)56-31-23-50(35-63(56)77)46-18-26-52(74-3)27-19-46;1-32-9-8-12-44(53(54,55)56)52(32)43-29-50(60-46-13-6-4-10-39(46)41-25-21-36(27-48(41)60)34-17-15-33(31-57)16-18-34)51(30-45(43)59-3)61-47-14-7-5-11-40(47)42-26-22-37(28-49(42)61)35-19-23-38(58-2)24-20-35;1-32-8-7-11-44(53(54,55)56)52(32)43-28-50(60-46-12-5-3-9-39(46)41-26-37(22-24-48(41)60)35-18-14-33(30-57)15-19-35)51(29-45(43)59-2)61-47-13-6-4-10-40(47)42-27-38(23-25-49(42)61)36-20-16-34(31-58)17-21-36/h5-37H,1H3;4-30H,1H3;3-29H,1H3
• InChIKey: AHEJYNVCQBIWNW-UHFFFAOYSA-N
• XLogP: 48.62
• TPSA: 174.69 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2583.77
LogP ≤ 5	48.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?

The IUPAC name of 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile (CID 157114048) is 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile.

What is the SMILES notation for 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?

The canonical SMILES for 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is [C-]#[N+]c1cc(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)c(-n2c3ccccc3c3cc(-c4ccc(C#N)cc4)ccc32)cc1-c1c(C)cccc1C(F)(F)F.[C-]#[N+]c1ccc(-c2ccc3c4ccc(-c5ccc(C#N)cc5)cc4n(-c4cc([N+]#[C-])c(-c5c(C)cccc5C(F)(F)F)cc4-n4c5cc(-c6ccc(C#N)cc6)ccc5c5ccc(-c6ccc([N+]#[C-])cc6)cc54)c3c2)cc1.[C-]#[N+]c1ccc(-c2ccc3c4ccccc4n(-c4cc([N+]#[C-])c(-c5c(C)cccc5C(F)(F)F)cc4-n4c5ccccc5c5ccc(-c6ccc(C#N)cc6)cc54)c3c2)cc1.

What is the InChIKey of 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?

The InChIKey is AHEJYNVCQBIWNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H36F3N7.2C53H30F3N5/c1-40-6-5-7-58(67(68,69)70)66(40)57-36-64(76-60-32-47(43-12-8-41(38-71)9-13-43)20-28-53(60)54-30-22-49(34-61(54)76)45-16-24-51(73-2)25-17-45)65(37-59(57)75-4)77-62-33-48(44-14-10-42(39-72)11-15-44)21-29-55(62)56-31-23-50(35-63(56)77)46-18-26-52(74-3)27-19-46;1-32-9-8-12-44(53(54,55)56)52(32)43-29-50(60-46-13-6-4-10-39(46)41-25-21-36(27-48(41)60)34-17-15-33(31-57)16-18-34)51(30-45(43)59-3)61-47-14-7-5-11-40(47)42-26-22-37(28-49(42)61)35-19-23-38(58-2)24-20-35;1-32-8-7-11-44(53(54,55)56)52(32)43-28-50(60-46-12-5-3-9-39(46)41-26-37(22-24-48(41)60)35-18-14-33(30-57)15-19-35)51(29-45(43)59-2)61-47-13-6-4-10-40(47)42-27-38(23-25-49(42)61)36-20-16-34(31-58)17-21-36/h5-37H,1H3;4-30H,1H3;3-29H,1H3.

What are the key properties of 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile?

4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile has a molecular weight of 2583.77 g/mol, XLogP of 48.62, 17 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[3-(4-cyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-3-yl]benzonitrile;4-[9-[2-[2-(4-cyanophenyl)-7-(4-isocyanophenyl)carbazol-9-yl]-4-isocyano-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-7-(4-isocyanophenyl)carbazol-2-yl]benzonitrile;4-[9-[4-isocyano-2-[2-(4-isocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]carbazol-2-yl]benzonitrile is sourced from PubChem (CID 157114048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).