3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile

C49H30N4 — CID 167336229

About 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile

3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile (PubChem CID 167336229) has the molecular formula C49H30N4 and a molecular weight of 674.81 g/mol. Its IUPAC name is 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile
• PubChem CID: 167336229
• Molecular Formula: C49H30N4
• Molecular Weight: 674.81 g/mol
• Exact Mass: 674.25
• IUPAC Name: 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile
• SMILES: N#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(-n2c3ccccc3c3nc(-c4ccccc4)ncc32)c1
• InChI: InChI=1S/C49H30N4/c50-30-32-26-37(29-38(27-32)53-44-25-12-11-24-43(44)48-45(53)31-51-49(52-48)34-16-5-2-6-17-34)35-18-13-19-36(28-35)47-41-22-9-7-20-39(41)46(33-14-3-1-4-15-33)40-21-8-10-23-42(40)47/h1-29,31H
• InChIKey: UVPQDSXJUJUDGR-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 54.50 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.81
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile?

The IUPAC name of 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile (CID 167336229) is 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile.

What is the SMILES notation for 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile?

The canonical SMILES for 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile is N#Cc1cc(-c2cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c2)cc(-n2c3ccccc3c3nc(-c4ccccc4)ncc32)c1.

What is the InChIKey of 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile?

The InChIKey is UVPQDSXJUJUDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N4/c50-30-32-26-37(29-38(27-32)53-44-25-12-11-24-43(44)48-45(53)31-51-49(52-48)34-16-5-2-6-17-34)35-18-13-19-36(28-35)47-41-22-9-7-20-39(41)46(33-14-3-1-4-15-33)40-21-8-10-23-42(40)47/h1-29,31H.

What are the key properties of 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile?

3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile has a molecular weight of 674.81 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(10-phenylanthracen-9-yl)phenyl]-5-(2-phenylpyrimido[5,4-b]indol-5-yl)benzonitrile is sourced from PubChem (CID 167336229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).