5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile

C46H29N5 — CID 167280873

About 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile

5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile (PubChem CID 167280873) has the molecular formula C46H29N5 and a molecular weight of 651.77 g/mol. Its IUPAC name is 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile
• PubChem CID: 167280873
• Molecular Formula: C46H29N5
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.24
• IUPAC Name: 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile
• SMILES: N#CC1=Cc2c(n(C3=C(c4cccc(-c5cccc(-n6c7ccccc7c7cc(C#N)ccc76)c5)c4)C(C#N)=CCC3)c3ccccc23)CC=C1
• InChI: InChI=1S/C46H29N5/c47-27-30-9-5-19-43-39(23-30)38-16-2-4-18-42(38)51(43)45-20-8-13-35(29-49)46(45)34-12-6-10-32(25-34)33-11-7-14-36(26-33)50-41-17-3-1-15-37(41)40-24-31(28-48)21-22-44(40)50/h1-7,9-18,21-26H,8,19-20H2
• InChIKey: XIHZGTKNDPEYSQ-UHFFFAOYSA-N
• XLogP: 10.91
• TPSA: 81.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	10.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile?

The IUPAC name of 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile (CID 167280873) is 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile.

What is the SMILES notation for 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile?

The canonical SMILES for 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile is N#CC1=Cc2c(n(C3=C(c4cccc(-c5cccc(-n6c7ccccc7c7cc(C#N)ccc76)c5)c4)C(C#N)=CCC3)c3ccccc23)CC=C1.

What is the InChIKey of 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile?

The InChIKey is XIHZGTKNDPEYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N5/c47-27-30-9-5-19-43-39(23-30)38-16-2-4-18-42(38)51(43)45-20-8-13-35(29-49)46(45)34-12-6-10-32(25-34)33-11-7-14-36(26-33)50-41-17-3-1-15-37(41)40-24-31(28-48)21-22-44(40)50/h1-7,9-18,21-26H,8,19-20H2.

What are the key properties of 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile?

5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile has a molecular weight of 651.77 g/mol, XLogP of 10.91, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-cyano-2-[3-[3-(3-cyanocarbazol-9-yl)phenyl]phenyl]cyclohexa-1,3-dien-1-yl]-6H-cyclohepta[b]indole-9-carbonitrile is sourced from PubChem (CID 167280873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).