4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile

C63H30F3N9 — CID 160921186

About 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile

4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (PubChem CID 160921186) has the molecular formula C63H30F3N9 and a molecular weight of 969.99 g/mol. Its IUPAC name is 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• PubChem CID: 160921186
• Molecular Formula: C63H30F3N9
• Molecular Weight: 969.99 g/mol
• Exact Mass: 969.26
• IUPAC Name: 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2-c2cc(-n3c4ccccc4c4cc(-c5c(C#N)cc(C#N)cc5[N+]#[C-])ccc43)ccc2[N+]#[C-])c([N+]#[C-])c1
• InChI: InChI=1S/C63H30F3N9/c1-36-24-43(63(64,65)66)17-19-46(36)38-14-21-60(75-57-13-9-7-11-48(57)51-30-40(16-23-59(51)75)62-42(35-69)27-44(70-2)31-55(62)73-5)52(28-38)49-32-45(18-20-53(49)71-3)74-56-12-8-6-10-47(56)50-29-39(15-22-58(50)74)61-41(34-68)25-37(33-67)26-54(61)72-4/h6-32H,1H3
• InChIKey: QWMNADPIKBWFIG-UHFFFAOYSA-N
• XLogP: 17.69
• TPSA: 98.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	969.99
LogP ≤ 5	17.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The IUPAC name of 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile (CID 160921186) is 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile.

What is the SMILES notation for 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The canonical SMILES for 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)c(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(C(F)(F)F)cc3C)cc2-c2cc(-n3c4ccccc4c4cc(-c5c(C#N)cc(C#N)cc5[N+]#[C-])ccc43)ccc2[N+]#[C-])c([N+]#[C-])c1.

What is the InChIKey of 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

The InChIKey is QWMNADPIKBWFIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H30F3N9/c1-36-24-43(63(64,65)66)17-19-46(36)38-14-21-60(75-57-13-9-7-11-48(57)51-30-40(16-23-59(51)75)62-42(35-69)27-44(70-2)31-55(62)73-5)52(28-38)49-32-45(18-20-53(49)71-3)74-56-12-8-6-10-47(56)50-29-39(15-22-58(50)74)61-41(34-68)25-37(33-67)26-54(61)72-4/h6-32H,1H3.

What are the key properties of 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile?

4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile has a molecular weight of 969.99 g/mol, XLogP of 17.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile is sourced from PubChem (CID 160921186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).