9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole

C41H24F3N5 — CID 59609493

About 9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole

9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole (PubChem CID 59609493) has the molecular formula C41H24F3N5 and a molecular weight of 643.67 g/mol. Its IUPAC name is 9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole.

Molecular Properties

• Compound Name: 9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole
• PubChem CID: 59609493
• Molecular Formula: C41H24F3N5
• Molecular Weight: 643.67 g/mol
• Exact Mass: 643.20
• IUPAC Name: 9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole
• SMILES: FC(F)(F)c1cc2ccccc2c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6cccnc65)nc4)cc(-c4ccccn4)n3)cc12
• InChI: InChI=1S/C41H24F3N5/c42-41(43,44)34-21-25-8-1-2-9-29(25)30-16-14-26(20-33(30)34)36-22-28(23-37(48-36)35-12-5-6-18-45-35)27-15-17-39(47-24-27)49-38-13-4-3-10-31(38)32-11-7-19-46-40(32)49/h1-24H
• InChIKey: CKEQHGGHNXKOSU-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.67
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole?

The IUPAC name of 9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole (CID 59609493) is 9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole.

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

The canonical SMILES for 9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole is FC(F)(F)c1cc2ccccc2c2ccc(-c3cc(-c4ccc(-n5c6ccccc6c6cccnc65)nc4)cc(-c4ccccn4)n3)cc12.

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

The InChIKey is CKEQHGGHNXKOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24F3N5/c42-41(43,44)34-21-25-8-1-2-9-29(25)30-16-14-26(20-33(30)34)36-22-28(23-37(48-36)35-12-5-6-18-45-35)27-15-17-39(47-24-27)49-38-13-4-3-10-31(38)32-11-7-19-46-40(32)49/h1-24H.

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

9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole has a molecular weight of 643.67 g/mol, XLogP of 10.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[5-[2-pyridin-2-yl-6-[10-(trifluoromethyl)phenanthren-2-yl]-4-pyridinyl]-2-pyridinyl]pyrido[2,3-b]indole is sourced from PubChem (CID 59609493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).