5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile

C55H35N3O — CID 126589938

About 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile

5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 126589938) has the molecular formula C55H35N3O and a molecular weight of 753.91 g/mol. Its IUPAC name is 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

• Compound Name: 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
• PubChem CID: 126589938
• Molecular Formula: C55H35N3O
• Molecular Weight: 753.91 g/mol
• Exact Mass: 753.28
• IUPAC Name: 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile
• SMILES: N#CC1C=CC=C(n2c3ccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cc3c3cc(-c4cccc5c4oc4ccccc45)ccc32)C1
• InChI: InChI=1S/C55H35N3O/c56-34-35-10-8-13-42(30-35)58-52-28-25-39(32-48(52)49-33-40(26-29-53(49)58)43-16-9-17-46-45-15-5-7-19-54(45)59-55(43)46)37-22-20-36(21-23-37)38-24-27-51-47(31-38)44-14-4-6-18-50(44)57(51)41-11-2-1-3-12-41/h1-29,31-33,35H,30H2
• InChIKey: NYJRXNIXSZIEFB-UHFFFAOYSA-N
• XLogP: 14.73
• TPSA: 46.79 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.91
LogP ≤ 5	14.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?

The IUPAC name of 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile (CID 126589938) is 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile.

What is the SMILES notation for 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?

The canonical SMILES for 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC=C(n2c3ccc(-c4ccc(-c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cc3c3cc(-c4cccc5c4oc4ccccc45)ccc32)C1.

What is the InChIKey of 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?

The InChIKey is NYJRXNIXSZIEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H35N3O/c56-34-35-10-8-13-42(30-35)58-52-28-25-39(32-48(52)49-33-40(26-29-53(49)58)43-16-9-17-46-45-15-5-7-19-54(45)59-55(43)46)37-22-20-36(21-23-37)38-24-27-51-47(31-38)44-14-4-6-18-50(44)57(51)41-11-2-1-3-12-41/h1-29,31-33,35H,30H2.

What are the key properties of 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile?

5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 753.91 g/mol, XLogP of 14.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-dibenzofuran-4-yl-6-[4-(9-phenylcarbazol-3-yl)phenyl]carbazol-9-yl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 126589938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).