CID 87276783

C29H46AlO7P2 — CID 87276783

IUPAC—
SMILESCCCCc1ccc(C(OP(=O)(O)OP(=O)(O)O)c2ccc(CCCC)cc2CCCC)c(CCCC)c1.[Al]
InChIInChI=1S/C29H46O7P2.Al/c1-5-9-13-23-17-19-27(25(21-23)15-11-7-3)29(35-38(33,34)36-37(30,31)32)28-20-18-24(14-10-6-2)22-26(28)16-12-8-4;/h17-22,29H,5-16H2,1-4H3,(H,33,34)(H2,30,31,32);
InChIKeyOMQGMBGJCVLFEP-UHFFFAOYSA-N
MW595.61 g/mol
LogP7.99
Rot. Bonds18

About CID 87276783

CID 87276783 (PubChem CID 87276783) has the molecular formula C29H46AlO7P2 and a molecular weight of 595.61 g/mol.

Molecular Properties

Compound NameCID 87276783
PubChem CID87276783
Molecular FormulaC29H46AlO7P2
Molecular Weight595.61 g/mol
Exact Mass595.25
IUPAC Name—
SMILESCCCCc1ccc(C(OP(=O)(O)OP(=O)(O)O)c2ccc(CCCC)cc2CCCC)c(CCCC)c1.[Al]
InChIInChI=1S/C29H46O7P2.Al/c1-5-9-13-23-17-19-27(25(21-23)15-11-7-3)29(35-38(33,34)36-37(30,31)32)28-20-18-24(14-10-6-2)22-26(28)16-12-8-4;/h17-22,29H,5-16H2,1-4H3,(H,33,34)(H2,30,31,32);
InChIKeyOMQGMBGJCVLFEP-UHFFFAOYSA-N
XLogP7.99
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 57.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze CID 87276783 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2,4-dibutylphenoxy)-(2,4-dibutylphenyl)methyl]-2-(hydroxymethyl)propane-1,3-diol;phosphono dihydrogen phosphate
CID 87113401
(2,4-dibutylphenyl) dihydrogen phosphate
CID 20569368
[(4-butylphenoxy)-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 87759641
sodium;[4-(2,4-dibutylphenyl)phenyl] dihydrogen phosphate;hydride
CID 174806306
[carbamoyloxy-[2,4-di(icosyl)phenyl]methyl] carbamate
CID 123421497
2,4-dibutyl-N-(2,4-dibutylphenyl)aniline
CID 139628924
bis(2,4-dibutylphenyl) benzene-1,4-dicarboxylate
CID 70631476
(2,4-didecylphenoxy)boronic acid
CID 157267410
(3,5-dibutyl-4-hydroxyphenyl)methyl-ethoxyphosphinic acid
CID 56611232
2-butyl-4-[4-(3-butyl-4-methylphenyl)butyl]-1-methylbenzene
CID 123599336
2,4-dibutyl-1-chlorobenzene
CID 18417644
tris(2,4-dibutylphenyl) phosphite
CID 10974297

Frequently Asked Questions

What is the IUPAC name of CID 87276783?
The IUPAC name of CID 87276783 (CID 87276783) is not available.
What is the SMILES notation for CID 87276783?
The canonical SMILES for CID 87276783 is CCCCc1ccc(C(OP(=O)(O)OP(=O)(O)O)c2ccc(CCCC)cc2CCCC)c(CCCC)c1.[Al].
What is the InChIKey of CID 87276783?
The InChIKey is OMQGMBGJCVLFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46O7P2.Al/c1-5-9-13-23-17-19-27(25(21-23)15-11-7-3)29(35-38(33,34)36-37(30,31)32)28-20-18-24(14-10-6-2)22-26(28)16-12-8-4;/h17-22,29H,5-16H2,1-4H3,(H,33,34)(H2,30,31,32);.
What are the key properties of CID 87276783?
CID 87276783 has a molecular weight of 595.61 g/mol, XLogP of 7.99, 18 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87276783 is sourced from PubChem (CID 87276783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).