CID 87364656

C34H58CaO8P2 — CID 87364656

IUPAC—
SMILESCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O.CC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O.[Ca]
InChIInChI=1S/2C17H29O4P.Ca/c2*1-11(22(19,20)21)8-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h2*9-11,18H,8H2,1-7H3,(H2,19,20,21);
InChIKeyGWKBDXFXAXOFHE-UHFFFAOYSA-N
MW696.86 g/mol
LogP7.81
Rot. Bonds6

About CID 87364656

CID 87364656 (PubChem CID 87364656) has the molecular formula C34H58CaO8P2 and a molecular weight of 696.86 g/mol.

Molecular Properties

Compound NameCID 87364656
PubChem CID87364656
Molecular FormulaC34H58CaO8P2
Molecular Weight696.86 g/mol
Exact Mass696.32
IUPAC Name—
SMILESCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O.CC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O.[Ca]
InChIInChI=1S/2C17H29O4P.Ca/c2*1-11(22(19,20)21)8-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h2*9-11,18H,8H2,1-7H3,(H2,19,20,21);
InChIKeyGWKBDXFXAXOFHE-UHFFFAOYSA-N
XLogP7.81
TPSA155.52 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.86
LogP ≤ 57.81
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-ditert-butyl-4-(2-methylpropyl)phenol
CID 161371021
calcium;(3,5-ditert-butyl-4-hydroxyphenyl)methylphosphonic acid;hydride
CID 173169502
3-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentane-2,4-diol
CID 20566819
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpropanoate
CID 18974158
2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
distrontium bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 161172896
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]propanedinitrile
CID 21351406
copper;bis(2,6-ditert-butyl-4-(phosphonatomethyl)phenol)
CID 157482776
CID 162331984
CID 162331984
(3,5-ditert-butyl-4-hydroxyphenyl)methoxy-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phosphinic acid
CID 149251641
2-tert-butyl-6-[2-[3-tert-butyl-2-hydroxy-5-(2-methylpropyl)phenyl]ethyl]-4-(2-methylpropyl)phenol
CID 19979422
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-iodopropanoate
CID 118054778

Frequently Asked Questions

What is the IUPAC name of CID 87364656?
The IUPAC name of CID 87364656 (CID 87364656) is not available.
What is the SMILES notation for CID 87364656?
The canonical SMILES for CID 87364656 is CC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O.CC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)P(=O)(O)O.[Ca].
What is the InChIKey of CID 87364656?
The InChIKey is GWKBDXFXAXOFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H29O4P.Ca/c2*1-11(22(19,20)21)8-12-9-13(16(2,3)4)15(18)14(10-12)17(5,6)7;/h2*9-11,18H,8H2,1-7H3,(H2,19,20,21);.
What are the key properties of CID 87364656?
CID 87364656 has a molecular weight of 696.86 g/mol, XLogP of 7.81, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87364656 is sourced from PubChem (CID 87364656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).