5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide

C55H37N2OP — CID 176638739

IUPAC5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide
SMILESCP1(=O)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)ccc21
InChIInChI=1S/C55H37N2OP/c1-59(58)51-23-13-12-18-43(51)48-34-42(32-33-52(48)59)54-46-21-10-8-19-44(46)53(45-20-9-11-22-47(45)54)40-30-28-39(29-31-40)50-35-49(56-55(57-50)41-16-6-3-7-17-41)38-26-24-37(25-27-38)36-14-4-2-5-15-36/h2-35H,1H3
InChIKeyMGDNCXYANXAGCW-UHFFFAOYSA-N
MW772.89 g/mol
LogP13.71
Rot. Bonds6

About 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide

5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide (PubChem CID 176638739) has the molecular formula C55H37N2OP and a molecular weight of 772.89 g/mol. Its IUPAC name is 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide.

Molecular Properties

Compound Name5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide
PubChem CID176638739
Molecular FormulaC55H37N2OP
Molecular Weight772.89 g/mol
Exact Mass772.26
IUPAC Name5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide
SMILESCP1(=O)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)ccc21
InChIInChI=1S/C55H37N2OP/c1-59(58)51-23-13-12-18-43(51)48-34-42(32-33-52(48)59)54-46-21-10-8-19-44(46)53(45-20-9-11-22-47(45)54)40-30-28-39(29-31-40)50-35-49(56-55(57-50)41-16-6-3-7-17-41)38-26-24-37(25-27-38)36-14-4-2-5-15-36/h2-35H,1H3
InChIKeyMGDNCXYANXAGCW-UHFFFAOYSA-N
XLogP13.71
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.89
LogP ≤ 513.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

5-methyl-2-[1-[4-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide
CID 176638727
5-methyl-2-[10-(6-phenyl-3-pyridinyl)anthracen-9-yl]benzo[b]phosphindole 5-oxide
CID 176638542
5-methyl-1-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-1-yl]benzo[b]phosphindole 5-oxide
CID 176638732
5-methyl-3-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]naphthalen-2-yl]benzo[b]phosphindole 5-oxide
CID 176638608
5-methyl-3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzo[b]phosphindole 5-oxide
CID 176638734
3-[10-(5-methyl-5-oxobenzo[b]phosphindol-2-yl)anthracen-9-yl]benzonitrile
CID 176638539
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylbenzo[b]phosphindole 5-oxide
CID 176638517
1-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]-5-methylbenzo[b]phosphindole 5-oxide
CID 176638574
4-[10-(5-methyl-5-oxobenzo[b]phosphindol-3-yl)anthracen-9-yl]benzonitrile
CID 176638532
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-[5-[2-phenyl-6-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]naphthalen-1-yl]pyrimidine
CID 122470462
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
5-methyl-2-[4-(4-pyridin-3-ylphenyl)naphthalen-2-yl]benzo[b]phosphindole 5-oxide
CID 176638570

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide?
The IUPAC name of 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide (CID 176638739) is 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide.
What is the SMILES notation for 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide?
The canonical SMILES for 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide is CP1(=O)c2ccccc2-c2cc(-c3c4ccccc4c(-c4ccc(-c5cc(-c6ccc(-c7ccccc7)cc6)nc(-c6ccccc6)n5)cc4)c4ccccc34)ccc21.
What is the InChIKey of 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide?
The InChIKey is MGDNCXYANXAGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H37N2OP/c1-59(58)51-23-13-12-18-43(51)48-34-42(32-33-52(48)59)54-46-21-10-8-19-44(46)53(45-20-9-11-22-47(45)54)40-30-28-39(29-31-40)50-35-49(56-55(57-50)41-16-6-3-7-17-41)38-26-24-37(25-27-38)36-14-4-2-5-15-36/h2-35H,1H3.
What are the key properties of 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide?
5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide has a molecular weight of 772.89 g/mol, XLogP of 13.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-[10-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]anthracen-9-yl]benzo[b]phosphindole 5-oxide is sourced from PubChem (CID 176638739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).