5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile

C68H30N12 — CID 140846695

About 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile

5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile (PubChem CID 140846695) has the molecular formula C68H30N12 and a molecular weight of 1015.07 g/mol. Its IUPAC name is 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 140846695
• Molecular Formula: C68H30N12
• Molecular Weight: 1015.07 g/mol
• Exact Mass: 1014.27
• IUPAC Name: 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile
• SMILES: [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc(C#N)cc([N+]#[C-])c5)cc4n(-c4cc(-c5ccncc5)c([N+]#[C-])cc4-n4c5cc(-c6cc(C#N)cc(C#N)c6)ccc5c5ccc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)cc54)c3c2)c1
• InChI: InChI=1S/C68H30N12/c1-73-53-23-42(38-71)21-50(25-53)46-7-11-57-58-12-8-47(51-22-43(39-72)24-54(26-51)74-2)31-64(58)79(63(57)30-46)67-34-61(44-14-16-78-17-15-44)62(77-5)35-68(67)80-65-29-45(49-19-40(36-69)18-41(20-49)37-70)6-10-59(65)60-13-9-48(32-66(60)80)52-27-55(75-3)33-56(28-52)76-4/h6-35H
• InChIKey: XZEUYLATOIYBOF-UHFFFAOYSA-N
• XLogP: 17.85
• TPSA: 139.71 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1015.07
LogP ≤ 5	17.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile (CID 140846695) is 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile is [C-]#[N+]c1cc(C#N)cc(-c2ccc3c4ccc(-c5cc(C#N)cc([N+]#[C-])c5)cc4n(-c4cc(-c5ccncc5)c([N+]#[C-])cc4-n4c5cc(-c6cc(C#N)cc(C#N)c6)ccc5c5ccc(-c6cc([N+]#[C-])cc([N+]#[C-])c6)cc54)c3c2)c1.

What is the InChIKey of 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

The InChIKey is XZEUYLATOIYBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H30N12/c1-73-53-23-42(38-71)21-50(25-53)46-7-11-57-58-12-8-47(51-22-43(39-72)24-54(26-51)74-2)31-64(58)79(63(57)30-46)67-34-61(44-14-16-78-17-15-44)62(77-5)35-68(67)80-65-29-45(49-19-40(36-69)18-41(20-49)37-70)6-10-59(65)60-13-9-48(32-66(60)80)52-27-55(75-3)33-56(28-52)76-4/h6-35H.

What are the key properties of 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile?

5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile has a molecular weight of 1015.07 g/mol, XLogP of 17.85, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[9-[2-[2,7-bis(3-cyano-5-isocyanophenyl)carbazol-9-yl]-5-isocyano-4-pyridin-4-ylphenyl]-7-(3,5-diisocyanophenyl)carbazol-2-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 140846695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).