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

C70H29FN12 — CID 153302732

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

5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (PubChem CID 153302732) has the molecular formula C70H29FN12 and a molecular weight of 1057.08 g/mol. Its IUPAC name is 5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 153302732
• Molecular Formula: C70H29FN12
• Molecular Weight: 1057.08 g/mol
• Exact Mass: 1056.26
• IUPAC Name: 5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2cc(-c3ccc(C#N)cc3F)cc(-n3c4ccc(-c5cc(C#N)cc([N+]#[C-])c5)cc4c4cc(-c5cc([N+]#[C-])cc([N+]#[C-])c5)ccc43)c2C#N)c1
• InChI: InChI=1S/C70H29FN12/c1-78-54-20-43(37-75)18-50(23-54)46-7-12-66-60(28-46)59-27-45(49-16-41(35-73)15-42(17-49)36-74)6-11-65(59)82(66)69-31-53(58-10-5-40(34-72)22-64(58)71)32-70(63(69)39-77)83-67-13-8-47(51-19-44(38-76)21-55(24-51)79-2)29-61(67)62-30-48(9-14-68(62)83)52-25-56(80-3)33-57(26-52)81-4/h5-33H
• InChIKey: JSJNOONHBZBPJJ-UHFFFAOYSA-N
• XLogP: 17.79
• TPSA: 170.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1057.08
LogP ≤ 5	17.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of 5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile (CID 153302732) is 5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile.

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

The canonical SMILES for 5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c(c2)c2cc(-c4cc(C#N)cc(C#N)c4)ccc2n3-c2cc(-c3ccc(C#N)cc3F)cc(-n3c4ccc(-c5cc(C#N)cc([N+]#[C-])c5)cc4c4cc(-c5cc([N+]#[C-])cc([N+]#[C-])c5)ccc43)c2C#N)c1.

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

The InChIKey is JSJNOONHBZBPJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H29FN12/c1-78-54-20-43(37-75)18-50(23-54)46-7-12-66-60(28-46)59-27-45(49-16-41(35-73)15-42(17-49)36-74)6-11-65(59)82(66)69-31-53(58-10-5-40(34-72)22-64(58)71)32-70(63(69)39-77)83-67-13-8-47(51-19-44(38-76)21-55(24-51)79-2)29-61(67)62-30-48(9-14-68(62)83)52-25-56(80-3)33-57(26-52)81-4/h5-33H.

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

5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1057.08 g/mol, XLogP of 17.79, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[2-cyano-5-(4-cyano-2-fluorophenyl)-3-[3-(3-cyano-5-isocyanophenyl)-6-(3,5-diisocyanophenyl)carbazol-9-yl]phenyl]-6-(3-cyano-5-isocyanophenyl)carbazol-3-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 153302732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).