(3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide

C31H27O2P — CID 134580548

IUPAC(3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide
SMILESCc1cc(C)c(-c2c3ccccc3c(-c3cccc4c3[P@](C)(=O)CO4)c3ccccc23)c(C)c1
InChIInChI=1S/C31H27O2P/c1-19-16-20(2)28(21(3)17-19)30-24-12-7-5-10-22(24)29(23-11-6-8-13-25(23)30)26-14-9-15-27-31(26)34(4,32)18-33-27/h5-17H,18H2,1-4H3/t34-/m1/s1
InChIKeyMWJUGPXPWFNDPU-UUWRZZSWSA-N
MW462.53 g/mol
LogP8.22
Rot. Bonds2

About (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide

(3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide (PubChem CID 134580548) has the molecular formula C31H27O2P and a molecular weight of 462.53 g/mol. Its IUPAC name is (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide.

Molecular Properties

Compound Name(3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide
PubChem CID134580548
Molecular FormulaC31H27O2P
Molecular Weight462.53 g/mol
Exact Mass462.17
IUPAC Name(3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide
SMILESCc1cc(C)c(-c2c3ccccc3c(-c3cccc4c3[P@](C)(=O)CO4)c3ccccc23)c(C)c1
InChIInChI=1S/C31H27O2P/c1-19-16-20(2)28(21(3)17-19)30-24-12-7-5-10-22(24)29(23-11-6-8-13-25(23)30)26-14-9-15-27-31(26)34(4,32)18-33-27/h5-17H,18H2,1-4H3/t34-/m1/s1
InChIKeyMWJUGPXPWFNDPU-UUWRZZSWSA-N
XLogP8.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.53
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide?
The IUPAC name of (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide (CID 134580548) is (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide.
What is the SMILES notation for (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide?
The canonical SMILES for (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide is Cc1cc(C)c(-c2c3ccccc3c(-c3cccc4c3[P@](C)(=O)CO4)c3ccccc23)c(C)c1.
What is the InChIKey of (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide?
The InChIKey is MWJUGPXPWFNDPU-UUWRZZSWSA-N. The full InChI is InChI=1S/C31H27O2P/c1-19-16-20(2)28(21(3)17-19)30-24-12-7-5-10-22(24)29(23-11-6-8-13-25(23)30)26-14-9-15-27-31(26)34(4,32)18-33-27/h5-17H,18H2,1-4H3/t34-/m1/s1.
What are the key properties of (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide?
(3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide has a molecular weight of 462.53 g/mol, XLogP of 8.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-[10-(2,4,6-trimethylphenyl)anthracen-9-yl]-2H-1,3λ5-benzoxaphosphole 3-oxide is sourced from PubChem (CID 134580548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).