9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole

C44H30N6 — CID 70836672

About 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole

9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole (PubChem CID 70836672) has the molecular formula C44H30N6 and a molecular weight of 642.77 g/mol. Its IUPAC name is 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole.

Molecular Properties

• Compound Name: 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole
• PubChem CID: 70836672
• Molecular Formula: C44H30N6
• Molecular Weight: 642.77 g/mol
• Exact Mass: 642.25
• IUPAC Name: 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole
• SMILES: C1=CC2C(C=N1)c1ccccc1N2c1ccc(-c2cccc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccncc65)cc4)n3)n2)cc1
• InChI: InChI=1S/C44H30N6/c1-3-13-41-33(7-1)35-23-25-46-28-44(35)50(41)32-21-17-30(18-22-32)38-10-6-12-40(48-38)39-11-5-9-37(47-39)29-15-19-31(20-16-29)49-42-14-4-2-8-34(42)36-27-45-26-24-43(36)49/h1-28,36,43H
• InChIKey: VBEAYTXQBZPUEC-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 59.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.77
LogP ≤ 5	10.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole?

The IUPAC name of 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole (CID 70836672) is 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole.

What is the SMILES notation for 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole?

The canonical SMILES for 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole is C1=CC2C(C=N1)c1ccccc1N2c1ccc(-c2cccc(-c3cccc(-c4ccc(-n5c6ccccc6c6ccncc65)cc4)n3)n2)cc1.

What is the InChIKey of 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole?

The InChIKey is VBEAYTXQBZPUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30N6/c1-3-13-41-33(7-1)35-23-25-46-28-44(35)50(41)32-21-17-30(18-22-32)38-10-6-12-40(48-38)39-11-5-9-37(47-39)29-15-19-31(20-16-29)49-42-14-4-2-8-34(42)36-27-45-26-24-43(36)49/h1-28,36,43H.

What are the key properties of 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole?

9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole has a molecular weight of 642.77 g/mol, XLogP of 10.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[6-[6-[4-(4a,9b-dihydropyrido[4,3-b]indol-5-yl)phenyl]-2-pyridinyl]-2-pyridinyl]phenyl]pyrido[3,4-b]indole is sourced from PubChem (CID 70836672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).