5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole

C71H46N4 — CID 58351456

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

5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole (PubChem CID 58351456) has the molecular formula C71H46N4 and a molecular weight of 955.18 g/mol. Its IUPAC name is 5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole
• PubChem CID: 58351456
• Molecular Formula: C71H46N4
• Molecular Weight: 955.18 g/mol
• Exact Mass: 954.37
• IUPAC Name: 5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole
• SMILES: c1ccc(-c2cccc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5cc(-c6ccc(-c7ccc(-n8c9ccccc9c9cnccc98)cn7)nc6)ccc45)cc3)c2)cc1
• InChI: InChI=1S/C71H46N4/c1-3-13-47(14-4-1)53-17-11-19-55(41-53)49-25-29-51(30-26-49)70-61-22-7-8-23-62(61)71(52-31-27-50(28-32-52)56-20-12-18-54(42-56)48-15-5-2-6-16-48)64-43-57(33-36-63(64)70)58-34-37-66(73-44-58)67-38-35-59(45-74-67)75-68-24-10-9-21-60(68)65-46-72-40-39-69(65)75/h1-46H
• InChIKey: UBZIWAJHMITQEN-UHFFFAOYSA-N
• XLogP: 18.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	955.18
LogP ≤ 5	18.61
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 5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole?

The IUPAC name of 5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole (CID 58351456) is 5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole.

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

The canonical SMILES for 5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole is c1ccc(-c2cccc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6cccc(-c7ccccc7)c6)cc5)c5cc(-c6ccc(-c7ccc(-n8c9ccccc9c9cnccc98)cn7)nc6)ccc45)cc3)c2)cc1.

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

The InChIKey is UBZIWAJHMITQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H46N4/c1-3-13-47(14-4-1)53-17-11-19-55(41-53)49-25-29-51(30-26-49)70-61-22-7-8-23-62(61)71(52-31-27-50(28-32-52)56-20-12-18-54(42-56)48-15-5-2-6-16-48)64-43-57(33-36-63(64)70)58-34-37-66(73-44-58)67-38-35-59(45-74-67)75-68-24-10-9-21-60(68)65-46-72-40-39-69(65)75/h1-46H.

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

5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole has a molecular weight of 955.18 g/mol, XLogP of 18.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-[5-[9,10-bis[4-(3-phenylphenyl)phenyl]anthracen-2-yl]-2-pyridinyl]-3-pyridinyl]pyrido[4,3-b]indole is sourced from PubChem (CID 58351456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).