9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole

C57H36N4 — CID 58098992

About 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole

9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole (PubChem CID 58098992) has the molecular formula C57H36N4 and a molecular weight of 776.94 g/mol. Its IUPAC name is 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole
• PubChem CID: 58098992
• Molecular Formula: C57H36N4
• Molecular Weight: 776.94 g/mol
• Exact Mass: 776.29
• IUPAC Name: 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole
• SMILES: c1ccc(-c2cc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cn4)nc3)cc(-n3c4ccccc4c4ccncc43)c2)cc1
• InChI: InChI=1S/C57H36N4/c1-2-12-37(13-3-1)43-31-44(33-45(32-43)61-54-21-11-10-16-46(54)47-28-29-58-36-55(47)61)41-24-26-52(59-34-41)53-27-25-42(35-60-53)57-50-19-8-6-17-48(50)56(49-18-7-9-20-51(49)57)40-23-22-38-14-4-5-15-39(38)30-40/h1-36H
• InChIKey: IIBVGZGRZNLPTQ-UHFFFAOYSA-N
• XLogP: 14.76
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.94
LogP ≤ 5	14.76
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 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole?

The IUPAC name of 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole (CID 58098992) is 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole.

What is the SMILES notation for 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole?

The canonical SMILES for 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5c6ccccc6c(-c6ccc7ccccc7c6)c6ccccc56)cn4)nc3)cc(-n3c4ccccc4c4ccncc43)c2)cc1.

What is the InChIKey of 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole?

The InChIKey is IIBVGZGRZNLPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4/c1-2-12-37(13-3-1)43-31-44(33-45(32-43)61-54-21-11-10-16-46(54)47-28-29-58-36-55(47)61)41-24-26-52(59-34-41)53-27-25-42(35-60-53)57-50-19-8-6-17-48(50)56(49-18-7-9-20-51(49)57)40-23-22-38-14-4-5-15-39(38)30-40/h1-36H.

What are the key properties of 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole?

9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole has a molecular weight of 776.94 g/mol, XLogP of 14.76, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[6-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]-3-pyridinyl]-5-phenylphenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 58098992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).