6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole

C52H33N3 — CID 88886703

About 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole (PubChem CID 88886703) has the molecular formula C52H33N3 and a molecular weight of 699.86 g/mol. Its IUPAC name is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole
• PubChem CID: 88886703
• Molecular Formula: C52H33N3
• Molecular Weight: 699.86 g/mol
• Exact Mass: 699.27
• IUPAC Name: 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole
• SMILES: c1ccc(-n2c3ccc(-c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4)cc3c3cc(-c4ccccn4)ncc32)cc1
• InChI: InChI=1S/C52H33N3/c1-2-15-38(16-3-1)55-49-29-28-37(31-45(49)46-32-48(54-33-50(46)55)47-23-10-11-30-53-47)34-24-26-36(27-25-34)51-41-18-6-8-20-43(41)52(44-21-9-7-19-42(44)51)40-22-12-14-35-13-4-5-17-39(35)40/h1-33H
• InChIKey: SXKJNZGWBWVVPB-UHFFFAOYSA-N
• XLogP: 13.70
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.86
LogP ≤ 5	13.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole?

The IUPAC name of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole (CID 88886703) is 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole.

What is the SMILES notation for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole?

The canonical SMILES for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole is c1ccc(-n2c3ccc(-c4ccc(-c5c6ccccc6c(-c6cccc7ccccc67)c6ccccc56)cc4)cc3c3cc(-c4ccccn4)ncc32)cc1.

What is the InChIKey of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole?

The InChIKey is SXKJNZGWBWVVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H33N3/c1-2-15-38(16-3-1)55-49-29-28-37(31-45(49)46-32-48(54-33-50(46)55)47-23-10-11-30-53-47)34-24-26-36(27-25-34)51-41-18-6-8-20-43(41)52(44-21-9-7-19-42(44)51)40-22-12-14-35-13-4-5-17-39(35)40/h1-33H.

What are the key properties of 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole?

6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole has a molecular weight of 699.86 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]-9-phenyl-3-pyridin-2-ylpyrido[3,4-b]indole is sourced from PubChem (CID 88886703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).