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

C61H32F3N7 — CID 158282073

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

5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 158282073) has the molecular formula C61H32F3N7 and a molecular weight of 919.97 g/mol. Its IUPAC name is 5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 158282073
• Molecular Formula: C61H32F3N7
• Molecular Weight: 919.97 g/mol
• Exact Mass: 919.27
• IUPAC Name: 5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)cc2-c2cc([N+]#[C-])ccc2-n2c3ccccc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)c1
• InChI: InChI=1S/C61H32F3N7/c1-36-10-9-13-53(61(62,63)64)60(36)41-18-22-58(70-54-14-7-5-12-48(54)50-30-40(17-21-56(50)70)43-27-45(68-3)32-46(28-43)69-4)51(31-41)52-33-44(67-2)19-23-59(52)71-55-15-8-6-11-47(55)49-29-39(16-20-57(49)71)42-25-37(34-65)24-38(26-42)35-66/h5-33H,1H3
• InChIKey: WAFIVXGWMINNDL-UHFFFAOYSA-N
• XLogP: 17.27
• TPSA: 70.52 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.97
LogP ≤ 5	17.27
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 5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 158282073) is 5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc([N+]#[C-])cc(-c2ccc3c(c2)c2ccccc2n3-c2ccc(-c3c(C)cccc3C(F)(F)F)cc2-c2cc([N+]#[C-])ccc2-n2c3ccccc3c3cc(-c4cc(C#N)cc(C#N)c4)ccc32)c1.

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

The InChIKey is WAFIVXGWMINNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H32F3N7/c1-36-10-9-13-53(61(62,63)64)60(36)41-18-22-58(70-54-14-7-5-12-48(54)50-30-40(17-21-56(50)70)43-27-45(68-3)32-46(28-43)69-4)51(31-41)52-33-44(67-2)19-23-59(52)71-55-15-8-6-11-47(55)49-29-39(16-20-57(49)71)42-25-37(34-65)24-38(26-42)35-66/h5-33H,1H3.

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

5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 919.97 g/mol, XLogP of 17.27, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[2-[2-[3-(3,5-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-6-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 158282073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).