5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

C38H24N4 — CID 146339498

About 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile

5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (PubChem CID 146339498) has the molecular formula C38H24N4 and a molecular weight of 536.64 g/mol. Its IUPAC name is 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

• Compound Name: 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
• PubChem CID: 146339498
• Molecular Formula: C38H24N4
• Molecular Weight: 536.64 g/mol
• Exact Mass: 536.20
• IUPAC Name: 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile
• SMILES: N#Cc1cc(C#N)cc(-n2c3ccccc3c3cc(C4=CC5c6ccccc6N(c6ccccc6)C5C=C4)ccc32)c1
• InChI: InChI=1S/C38H24N4/c39-23-25-18-26(24-40)20-30(19-25)42-36-13-7-5-11-32(36)34-22-28(15-17-38(34)42)27-14-16-37-33(21-27)31-10-4-6-12-35(31)41(37)29-8-2-1-3-9-29/h1-22,33,37H
• InChIKey: FVCQDARIBLHESB-UHFFFAOYSA-N
• XLogP: 8.78
• TPSA: 55.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.64
LogP ≤ 5	8.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The IUPAC name of 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile (CID 146339498) is 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile.

What is the SMILES notation for 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The canonical SMILES for 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is N#Cc1cc(C#N)cc(-n2c3ccccc3c3cc(C4=CC5c6ccccc6N(c6ccccc6)C5C=C4)ccc32)c1.

What is the InChIKey of 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

The InChIKey is FVCQDARIBLHESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H24N4/c39-23-25-18-26(24-40)20-30(19-25)42-36-13-7-5-11-32(36)34-22-28(15-17-38(34)42)27-14-16-37-33(21-27)31-10-4-6-12-35(31)41(37)29-8-2-1-3-9-29/h1-22,33,37H.

What are the key properties of 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile?

5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile has a molecular weight of 536.64 g/mol, XLogP of 8.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-(9-phenyl-4a,9a-dihydrocarbazol-3-yl)carbazol-9-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 146339498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).