2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide

C₄₇H₃₂N₃OP — CID 176638737

About 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide

2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide (PubChem CID 176638737) has the molecular formula C₄₇H₃₂N₃OP and a molecular weight of 685.77 g/mol. Its IUPAC name is 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide.

Molecular Properties

• Compound Name: 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide
• PubChem CID: 176638737
• Molecular Formula: C₄₇H₃₂N₃OP
• Molecular Weight: 685.77 g/mol
• Exact Mass: 685.23
• IUPAC Name: 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide
• SMILES: CP1(=O)c2ccccc2-c2cc(-c3ccc(-c4cccc(-c5nc6c(-c7ccccc7)cc(-c7ccccc7)cn6n5)c4)c4ccccc34)ccc21
• InChI: InChI=1S/C47H32N3OP/c1-52(51)44-22-11-10-21-41(44)43-28-34(23-26-45(43)52)38-25-24-37(39-19-8-9-20-40(38)39)33-17-12-18-35(27-33)46-48-47-42(32-15-6-3-7-16-32)29-36(30-50(47)49-46)31-13-4-2-5-14-31/h2-30H,1H3
• InChIKey: GWDVYWLTNPSYDW-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 47.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.77
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide?

The IUPAC name of 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide (CID 176638737) is 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide.

What is the SMILES notation for 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide?

The canonical SMILES for 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide is CP1(=O)c2ccccc2-c2cc(-c3ccc(-c4cccc(-c5nc6c(-c7ccccc7)cc(-c7ccccc7)cn6n5)c4)c4ccccc34)ccc21.

What is the InChIKey of 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide?

The InChIKey is GWDVYWLTNPSYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N3OP/c1-52(51)44-22-11-10-21-41(44)43-28-34(23-26-45(43)52)38-25-24-37(39-19-8-9-20-40(38)39)33-17-12-18-35(27-33)46-48-47-42(32-15-6-3-7-16-32)29-36(30-50(47)49-46)31-13-4-2-5-14-31/h2-30H,1H3.

What are the key properties of 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide?

2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide has a molecular weight of 685.77 g/mol, XLogP of 11.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-(6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide is sourced from PubChem (CID 176638737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 176638737 — identifiers, structure, computed properties (public domain)

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