CID 59444465

C23H32AlO5P — CID 59444465

IUPAC—
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=O)(O[Al])Oc1c(cc(C)cc1C(C)(C)C)C2.O
InChIInChI=1S/C23H31O4P.Al.H2O/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)27-28(24,25)26-20(16)18(11-14)22(3,4)5;;/h9-12H,13H2,1-8H3,(H,24,25);;1H2/q;+1;/p-1
InChIKeyUGZJILXBZBKUGT-UHFFFAOYSA-M
MW446.46 g/mol
LogP5.64
Rot. Bonds1

About CID 59444465

CID 59444465 (PubChem CID 59444465) has the molecular formula C23H32AlO5P and a molecular weight of 446.46 g/mol.

Molecular Properties

Compound NameCID 59444465
PubChem CID59444465
Molecular FormulaC23H32AlO5P
Molecular Weight446.46 g/mol
Exact Mass446.18
IUPAC Name—
SMILESCc1cc2c(c(C(C)(C)C)c1)OP(=O)(O[Al])Oc1c(cc(C)cc1C(C)(C)C)C2.O
InChIInChI=1S/C23H31O4P.Al.H2O/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)27-28(24,25)26-20(16)18(11-14)22(3,4)5;;/h9-12H,13H2,1-8H3,(H,24,25);;1H2/q;+1;/p-1
InChIKeyUGZJILXBZBKUGT-UHFFFAOYSA-M
XLogP5.64
TPSA76.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.46
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 59444465?
The IUPAC name of CID 59444465 (CID 59444465) is not available.
What is the SMILES notation for CID 59444465?
The canonical SMILES for CID 59444465 is Cc1cc2c(c(C(C)(C)C)c1)OP(=O)(O[Al])Oc1c(cc(C)cc1C(C)(C)C)C2.O.
What is the InChIKey of CID 59444465?
The InChIKey is UGZJILXBZBKUGT-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H31O4P.Al.H2O/c1-14-9-16-13-17-10-15(2)12-19(23(6,7)8)21(17)27-28(24,25)26-20(16)18(11-14)22(3,4)5;;/h9-12H,13H2,1-8H3,(H,24,25);;1H2/q;+1;/p-1.
What are the key properties of CID 59444465?
CID 59444465 has a molecular weight of 446.46 g/mol, XLogP of 5.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59444465 is sourced from PubChem (CID 59444465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).