5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole

C51H32N6 — CID 144687396

About 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole

5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole (PubChem CID 144687396) has the molecular formula C51H32N6 and a molecular weight of 728.86 g/mol. Its IUPAC name is 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole.

Molecular Properties

• Compound Name: 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole
• PubChem CID: 144687396
• Molecular Formula: C51H32N6
• Molecular Weight: 728.86 g/mol
• Exact Mass: 728.27
• IUPAC Name: 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole
• SMILES: C1#CCC(c2ccccc2-c2ccc3c(c2)c2cnccc2n3-c2cccc(-n3c4ccncc4c4cc(-c5ccccc5-c5ccccn5)ccc43)c2)=NC=C1
• InChI: InChI=1S/C51H32N6/c1-2-17-46(54-25-8-1)40-15-5-3-13-38(40)34-19-21-48-42(29-34)44-32-52-27-23-50(44)56(48)36-11-10-12-37(31-36)57-49-22-20-35(30-43(49)45-33-53-28-24-51(45)57)39-14-4-6-16-41(39)47-18-7-9-26-55-47/h3-16,18-33H,17H2
• InChIKey: DYWUKAOMNKMQDK-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 60.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.86
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole?

The IUPAC name of 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole (CID 144687396) is 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole.

What is the SMILES notation for 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole?

The canonical SMILES for 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole is C1#CCC(c2ccccc2-c2ccc3c(c2)c2cnccc2n3-c2cccc(-n3c4ccncc4c4cc(-c5ccccc5-c5ccccn5)ccc43)c2)=NC=C1.

What is the InChIKey of 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole?

The InChIKey is DYWUKAOMNKMQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N6/c1-2-17-46(54-25-8-1)40-15-5-3-13-38(40)34-19-21-48-42(29-34)44-32-52-27-23-50(44)56(48)36-11-10-12-37(31-36)57-49-22-20-35(30-43(49)45-33-53-28-24-51(45)57)39-14-4-6-16-41(39)47-18-7-9-26-55-47/h3-16,18-33H,17H2.

What are the key properties of 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole?

5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole has a molecular weight of 728.86 g/mol, XLogP of 11.78, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[8-[2-(1-azacyclohepta-1,6-dien-4-yn-2-yl)phenyl]pyrido[4,3-b]indol-5-yl]phenyl]-8-(2-pyridin-2-ylphenyl)pyrido[4,3-b]indole is sourced from PubChem (CID 144687396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).