9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole

C42H25F3N4 — CID 59325979

About 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole

9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole (PubChem CID 59325979) has the molecular formula C42H25F3N4 and a molecular weight of 642.68 g/mol. Its IUPAC name is 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole
• PubChem CID: 59325979
• Molecular Formula: C42H25F3N4
• Molecular Weight: 642.68 g/mol
• Exact Mass: 642.20
• IUPAC Name: 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole
• SMILES: FC(F)(F)c1cc2ccccc2c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6cccnc65)cc4)cc(-c4ccccn4)n3)cc12
• InChI: InChI=1S/C42H25F3N4/c43-42(44,45)36-23-27-8-1-2-9-31(27)32-19-16-28(22-35(32)36)38-24-29(25-39(48-38)37-12-5-6-20-46-37)26-14-17-30(18-15-26)49-40-13-4-3-10-33(40)34-11-7-21-47-41(34)49/h1-25H
• InChIKey: UXBLIAHHTUGNKJ-UHFFFAOYSA-N
• XLogP: 11.29
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.68
LogP ≤ 5	11.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole?

The IUPAC name of 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole (CID 59325979) is 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole.

What is the SMILES notation for 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole?

The canonical SMILES for 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole is FC(F)(F)c1cc2ccccc2c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6cccnc65)cc4)cc(-c4ccccn4)n3)cc12.

What is the InChIKey of 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole?

The InChIKey is UXBLIAHHTUGNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25F3N4/c43-42(44,45)36-23-27-8-1-2-9-31(27)32-19-16-28(22-35(32)36)38-24-29(25-39(48-38)37-12-5-6-20-46-37)26-14-17-30(18-15-26)49-40-13-4-3-10-33(40)34-11-7-21-47-41(34)49/h1-25H.

What are the key properties of 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole?

9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole has a molecular weight of 642.68 g/mol, XLogP of 11.29, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]phenyl]pyrido[2,3-b]indole is sourced from PubChem (CID 59325979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).