3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

C58H35N5O — CID 168774693

About 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile

3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 168774693) has the molecular formula C58H35N5O and a molecular weight of 817.95 g/mol. Its IUPAC name is 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• PubChem CID: 168774693
• Molecular Formula: C58H35N5O
• Molecular Weight: 817.95 g/mol
• Exact Mass: 817.28
• IUPAC Name: 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
• SMILES: N#Cc1cccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C58H35N5O/c59-36-37-12-9-15-41(32-37)42-16-10-17-43(33-42)56-60-57(44-29-31-52-50(34-44)48-20-7-8-22-51(48)63(52)46-18-5-2-6-19-46)62-58(61-56)45-28-30-49-54(35-45)64-53-23-11-21-47(55(49)53)40-26-24-39(25-27-40)38-13-3-1-4-14-38/h1-35H
• InChIKey: DDHIUTQNUPBMKR-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 80.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.95
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The IUPAC name of 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 168774693) is 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile.

What is the SMILES notation for 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The canonical SMILES for 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is N#Cc1cccc(-c2cccc(-c3nc(-c4ccc5c(c4)oc4cccc(-c6ccc(-c7ccccc7)cc6)c45)nc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)n3)c2)c1.

What is the InChIKey of 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

The InChIKey is DDHIUTQNUPBMKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H35N5O/c59-36-37-12-9-15-41(32-37)42-16-10-17-43(33-42)56-60-57(44-29-31-52-50(34-44)48-20-7-8-22-51(48)63(52)46-18-5-2-6-19-46)62-58(61-56)45-28-30-49-54(35-45)64-53-23-11-21-47(55(49)53)40-26-24-39(25-27-40)38-13-3-1-4-14-38/h1-35H.

What are the key properties of 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile?

3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 817.95 g/mol, XLogP of 14.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-(9-phenylcarbazol-3-yl)-6-[9-(4-phenylphenyl)dibenzofuran-3-yl]-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 168774693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).