CID 87966855

C41H33O6P3 — CID 87966855

IUPAC—
SMILESCC(C(c1ccccc1)(c1ccccc1)P(=O)=O)(C(c1ccccc1)(c1ccccc1)P(=O)=O)C(c1ccccc1)(c1ccccc1)P(=O)=O
InChIInChI=1S/C41H33O6P3/c1-38(39(48(42)43,32-20-8-2-9-21-32)33-22-10-3-11-23-33,40(49(44)45,34-24-12-4-13-25-34)35-26-14-5-15-27-35)41(50(46)47,36-28-16-6-17-29-36)37-30-18-7-19-31-37/h2-31H,1H3
InChIKeyZSKJIGJPBNRAQK-UHFFFAOYSA-N
MW714.63 g/mol
LogP11.34
Rot. Bonds12

About CID 87966855

CID 87966855 (PubChem CID 87966855) has the molecular formula C41H33O6P3 and a molecular weight of 714.63 g/mol.

Molecular Properties

Compound NameCID 87966855
PubChem CID87966855
Molecular FormulaC41H33O6P3
Molecular Weight714.63 g/mol
Exact Mass714.15
IUPAC Name—
SMILESCC(C(c1ccccc1)(c1ccccc1)P(=O)=O)(C(c1ccccc1)(c1ccccc1)P(=O)=O)C(c1ccccc1)(c1ccccc1)P(=O)=O
InChIInChI=1S/C41H33O6P3/c1-38(39(48(42)43,32-20-8-2-9-21-32)33-22-10-3-11-23-33,40(49(44)45,34-24-12-4-13-25-34)35-26-14-5-15-27-35)41(50(46)47,36-28-16-6-17-29-36)37-30-18-7-19-31-37/h2-31H,1H3
InChIKeyZSKJIGJPBNRAQK-UHFFFAOYSA-N
XLogP11.34
TPSA102.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.63
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 87966855?
The IUPAC name of CID 87966855 (CID 87966855) is not available.
What is the SMILES notation for CID 87966855?
The canonical SMILES for CID 87966855 is CC(C(c1ccccc1)(c1ccccc1)P(=O)=O)(C(c1ccccc1)(c1ccccc1)P(=O)=O)C(c1ccccc1)(c1ccccc1)P(=O)=O.
What is the InChIKey of CID 87966855?
The InChIKey is ZSKJIGJPBNRAQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H33O6P3/c1-38(39(48(42)43,32-20-8-2-9-21-32)33-22-10-3-11-23-33,40(49(44)45,34-24-12-4-13-25-34)35-26-14-5-15-27-35)41(50(46)47,36-28-16-6-17-29-36)37-30-18-7-19-31-37/h2-31H,1H3.
What are the key properties of CID 87966855?
CID 87966855 has a molecular weight of 714.63 g/mol, XLogP of 11.34, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87966855 is sourced from PubChem (CID 87966855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).