9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile

C45H30N4 — CID 155085788

About 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile

9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile (PubChem CID 155085788) has the molecular formula C45H30N4 and a molecular weight of 626.76 g/mol. Its IUPAC name is 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile.

Molecular Properties

• Compound Name: 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile
• PubChem CID: 155085788
• Molecular Formula: C45H30N4
• Molecular Weight: 626.76 g/mol
• Exact Mass: 626.25
• IUPAC Name: 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile
• SMILES: C=Cc1c(/C=C\C)n(-c2ccccc2-c2ccc(C#N)c(-c3ccc(-n4c5ccccc5c5ccc(C#N)cc54)cc3)c2)c2ccccc12
• InChI: InChI=1S/C45H30N4/c1-3-11-41-35(4-2)37-13-6-10-17-44(37)49(41)42-15-8-5-12-36(42)32-19-20-33(29-47)40(27-32)31-21-23-34(24-22-31)48-43-16-9-7-14-38(43)39-25-18-30(28-46)26-45(39)48/h3-27H,2H2,1H3/b11-3-
• InChIKey: UBFOWYVTVIFPNT-JYOAFUTRSA-N
• XLogP: 11.48
• TPSA: 57.44 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.76
LogP ≤ 5	11.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile?

The IUPAC name of 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile (CID 155085788) is 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile.

What is the SMILES notation for 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile?

The canonical SMILES for 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile is C=Cc1c(/C=C\C)n(-c2ccccc2-c2ccc(C#N)c(-c3ccc(-n4c5ccccc5c5ccc(C#N)cc54)cc3)c2)c2ccccc12.

What is the InChIKey of 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile?

The InChIKey is UBFOWYVTVIFPNT-JYOAFUTRSA-N. The full InChI is InChI=1S/C45H30N4/c1-3-11-41-35(4-2)37-13-6-10-17-44(37)49(41)42-15-8-5-12-36(42)32-19-20-33(29-47)40(27-32)31-21-23-34(24-22-31)48-43-16-9-7-14-38(43)39-25-18-30(28-46)26-45(39)48/h3-27H,2H2,1H3/b11-3-.

What are the key properties of 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile?

9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile has a molecular weight of 626.76 g/mol, XLogP of 11.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-cyano-5-[2-[3-ethenyl-2-[(Z)-prop-1-enyl]indol-1-yl]phenyl]phenyl]phenyl]carbazole-2-carbonitrile is sourced from PubChem (CID 155085788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).