4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile

C124H59F3N18 — CID 158694416

About 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile

4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile (PubChem CID 158694416) has the molecular formula C124H59F3N18 and a molecular weight of 1857.96 g/mol. Its IUPAC name is 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile.

Molecular Properties

• Compound Name: 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
• PubChem CID: 158694416
• Molecular Formula: C124H59F3N18
• Molecular Weight: 1857.96 g/mol
• Exact Mass: 1856.51
• IUPAC Name: 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile
• SMILES: [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(C(F)(F)F)cc2-c2ccc([N+]#[C-])cc2-n2c3ccc(-c4ccc([N+]#[C-])cc4C#N)cc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2cc(C)ccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1
• InChI: InChI=1S/C70H30F3N11.C54H29N7/c1-78-49-13-18-52(46(28-49)38-76)42-8-21-64-57(30-42)59-32-44(54-16-6-40(36-74)26-62(54)81-4)10-23-65(59)83(64)68-25-12-48(70(71,72)73)34-61(68)56-20-15-51(80-3)35-69(56)84-66-22-9-43(53-19-14-50(79-2)29-47(53)39-77)31-58(66)60-33-45(11-24-67(60)84)55-17-7-41(37-75)27-63(55)82-5;1-33-12-21-51(60-49-10-6-4-8-42(49)47-29-37(16-23-52(47)60)41-18-13-34(30-55)25-48(41)59-3)45(24-33)44-19-14-35(31-56)26-54(44)61-50-11-7-5-9-43(50)46-28-36(15-22-53(46)61)40-20-17-39(58-2)27-38(40)32-57/h6-35H;4-29H,1H3
• InChIKey: IGTHDKHKDLCUKK-UHFFFAOYSA-N
• XLogP: 33.38
• TPSA: 216.77 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1857.96
LogP ≤ 5	33.38
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-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The IUPAC name of 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile (CID 158694416) is 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile.

What is the SMILES notation for 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The canonical SMILES for 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2cc(-c4ccc(C#N)cc4[N+]#[C-])ccc2n3-c2ccc(C(F)(F)F)cc2-c2ccc([N+]#[C-])cc2-n2c3ccc(-c4ccc([N+]#[C-])cc4C#N)cc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1.[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cc(C#N)ccc2-c2cc(C)ccc2-n2c3ccccc3c3cc(-c4ccc(C#N)cc4[N+]#[C-])ccc32)c(C#N)c1.

What is the InChIKey of 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile?

The InChIKey is IGTHDKHKDLCUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H30F3N11.C54H29N7/c1-78-49-13-18-52(46(28-49)38-76)42-8-21-64-57(30-42)59-32-44(54-16-6-40(36-74)26-62(54)81-4)10-23-65(59)83(64)68-25-12-48(70(71,72)73)34-61(68)56-20-15-51(80-3)35-69(56)84-66-22-9-43(53-19-14-50(79-2)29-47(53)39-77)31-58(66)60-33-45(11-24-67(60)84)55-17-7-41(37-75)27-63(55)82-5;1-33-12-21-51(60-49-10-6-4-8-42(49)47-29-37(16-23-52(47)60)41-18-13-34(30-55)25-48(41)59-3)45(24-33)44-19-14-35(31-56)26-54(44)61-50-11-7-5-9-43(50)46-28-36(15-22-53(46)61)40-20-17-39(58-2)27-38(40)32-57/h6-35H;4-29H,1H3.

What are the key properties of 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile?

4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile has a molecular weight of 1857.96 g/mol, XLogP of 33.38, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[2-[4-cyano-2-[3-(2-cyano-4-isocyanophenyl)carbazol-9-yl]phenyl]-4-methylphenyl]carbazol-3-yl]-3-isocyanobenzonitrile;4-[6-(2-cyano-4-isocyanophenyl)-9-[2-[2-[3-(2-cyano-4-isocyanophenyl)-6-(4-cyano-2-isocyanophenyl)carbazol-9-yl]-4-isocyanophenyl]-4-(trifluoromethyl)phenyl]carbazol-3-yl]-3-isocyanobenzonitrile is sourced from PubChem (CID 158694416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).