2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine

C51H34N3P — CID 176638816

IUPAC2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCp1c2ccccc2c2ccc(-c3cc(-c4nc5c(-c6ccccc6)cc(-c6ccccc6)cn5n4)cc(-c4cc5ccccc5c5ccccc45)c3)cc21
InChIInChI=1S/C51H34N3P/c1-55-48-23-13-12-22-44(48)45-25-24-35(31-49(45)55)37-26-38(46-29-36-18-8-9-19-41(36)42-20-10-11-21-43(42)46)28-39(27-37)50-52-51-47(34-16-6-3-7-17-34)30-40(32-54(51)53-50)33-14-4-2-5-15-33/h2-32H,1H3
InChIKeyKIDQOFQBCJKSQN-UHFFFAOYSA-N
MW719.83 g/mol
LogP14.20
Rot. Bonds5

About 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine

2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine (PubChem CID 176638816) has the molecular formula C51H34N3P and a molecular weight of 719.83 g/mol. Its IUPAC name is 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine.

Molecular Properties

Compound Name2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine
PubChem CID176638816
Molecular FormulaC51H34N3P
Molecular Weight719.83 g/mol
Exact Mass719.25
IUPAC Name2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine
SMILESCp1c2ccccc2c2ccc(-c3cc(-c4nc5c(-c6ccccc6)cc(-c6ccccc6)cn5n4)cc(-c4cc5ccccc5c5ccccc45)c3)cc21
InChIInChI=1S/C51H34N3P/c1-55-48-23-13-12-22-44(48)45-25-24-35(31-49(45)55)37-26-38(46-29-36-18-8-9-19-41(36)42-20-10-11-21-43(42)46)28-39(27-37)50-52-51-47(34-16-6-3-7-17-34)30-40(32-54(51)53-50)33-14-4-2-5-15-33/h2-32H,1H3
InChIKeyKIDQOFQBCJKSQN-UHFFFAOYSA-N
XLogP14.20
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.83
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-[3-(5-methylbenzo[b]phosphindol-2-yl)phenyl]phenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine
CID 176638533
2-[3-[3-[10-(3-dimethylphosphorylphenyl)anthracen-9-yl]phenyl]phenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine
CID 167109598
2-(4-bromophenyl)-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine
CID 170064697
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
2-(4-phenanthren-9-ylphenyl)-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 129150845
9-(3,5-diphenylphenyl)-10-[7-(4-phenanthren-9-ylphenyl)naphthalen-2-yl]anthracene
CID 123644729
methane;2-[3-[4-(2-methyl-3-pyridinyl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 158307635
9,10-bis(4-phenanthren-9-ylphenyl)-2-phenylanthracene
CID 58323001
2-(3-phenanthren-9-yl-5-triphenylen-2-ylphenyl)-4,6-bis(4-phenylphenyl)pyridine
CID 176622498
9-[3,5-bis(4-phenylphenyl)phenyl]-3,6-bis(4-phenanthren-9-ylphenyl)carbazole
CID 118531170
2-[3-(2,6-dimethyl-4-pyridinyl)-5-phenanthren-9-ylphenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 176622469
9-(3-methyl-5-phenylphenyl)phenanthrene
CID 156682596

Frequently Asked Questions

What is the IUPAC name of 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine?
The IUPAC name of 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine (CID 176638816) is 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine.
What is the SMILES notation for 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine?
The canonical SMILES for 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine is Cp1c2ccccc2c2ccc(-c3cc(-c4nc5c(-c6ccccc6)cc(-c6ccccc6)cn5n4)cc(-c4cc5ccccc5c5ccccc45)c3)cc21.
What is the InChIKey of 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine?
The InChIKey is KIDQOFQBCJKSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N3P/c1-55-48-23-13-12-22-44(48)45-25-24-35(31-49(45)55)37-26-38(46-29-36-18-8-9-19-41(36)42-20-10-11-21-43(42)46)28-39(27-37)50-52-51-47(34-16-6-3-7-17-34)30-40(32-54(51)53-50)33-14-4-2-5-15-33/h2-32H,1H3.
What are the key properties of 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine?
2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine has a molecular weight of 719.83 g/mol, XLogP of 14.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methylbenzo[b]phosphindol-3-yl)-5-phenanthren-9-ylphenyl]-6,8-diphenyl-[1,2,4]triazolo[1,5-a]pyridine is sourced from PubChem (CID 176638816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).