CID 87899271

C34H58CaO8P2 — CID 87899271

IUPAC—
SMILESCCc1c(C(C)(C)C)cc(C(O)P(=O)(O)O)cc1C(C)(C)C.CCc1c(C(C)(C)C)cc(C(O)P(=O)(O)O)cc1C(C)(C)C.[Ca]
InChIInChI=1S/2C17H29O4P.Ca/c2*1-8-12-13(16(2,3)4)9-11(15(18)22(19,20)21)10-14(12)17(5,6)7;/h2*9-10,15,18H,8H2,1-7H3,(H2,19,20,21);
InChIKeyPAFWWYXNBIMJCS-UHFFFAOYSA-N
MW696.86 g/mol
LogP7.64
Rot. Bonds6

About CID 87899271

CID 87899271 (PubChem CID 87899271) has the molecular formula C34H58CaO8P2 and a molecular weight of 696.86 g/mol.

Molecular Properties

Compound NameCID 87899271
PubChem CID87899271
Molecular FormulaC34H58CaO8P2
Molecular Weight696.86 g/mol
Exact Mass696.32
IUPAC Name—
SMILESCCc1c(C(C)(C)C)cc(C(O)P(=O)(O)O)cc1C(C)(C)C.CCc1c(C(C)(C)C)cc(C(O)P(=O)(O)O)cc1C(C)(C)C.[Ca]
InChIInChI=1S/2C17H29O4P.Ca/c2*1-8-12-13(16(2,3)4)9-11(15(18)22(19,20)21)10-14(12)17(5,6)7;/h2*9-10,15,18H,8H2,1-7H3,(H2,19,20,21);
InChIKeyPAFWWYXNBIMJCS-UHFFFAOYSA-N
XLogP7.64
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 ≤ 57.64
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

(3,5-ditert-butyl-4-ethylbenzoyl)-trihydroxyphosphanium
CID 90690972
3,5-ditert-butyl-4-ethylphenol
CID 54064796
CID 162331984
CID 162331984
[[4-(bromomethyl)-3,5-ditert-butyl-2-chlorophenyl]-hydroxymethyl]phosphonic acid
CID 154429591
2-[4-ethyl-3,5-bis(trifluoromethyl)phenyl]-2-hydroxyacetic acid
CID 135742818
CID 87364656
CID 87364656
[hydroxy-(4-methylphenyl)methyl]phosphonic acid
CID 21265713
2,6-ditert-butyl-4-[1,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)butyl]phenol
CID 22725890
(2,6-ditert-butyl-4-ethylphenyl) dihydrogen phosphate;phosphoric acid
CID 174565442
(2-tert-butyl-6-ethyl-4-methylphenyl)methanol
CID 123284303
(4-tert-butyl-3-hydroxy-2,6-dimethylphenyl)methylphosphonic acid
CID 21311773
[hydroxy-[17-[hydroxy(phosphono)methyl]-25,26,27,28-tetrapropoxy-5-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]methyl]phosphonic acid
CID 71662220

Frequently Asked Questions

What is the IUPAC name of CID 87899271?
The IUPAC name of CID 87899271 (CID 87899271) is not available.
What is the SMILES notation for CID 87899271?
The canonical SMILES for CID 87899271 is CCc1c(C(C)(C)C)cc(C(O)P(=O)(O)O)cc1C(C)(C)C.CCc1c(C(C)(C)C)cc(C(O)P(=O)(O)O)cc1C(C)(C)C.[Ca].
What is the InChIKey of CID 87899271?
The InChIKey is PAFWWYXNBIMJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H29O4P.Ca/c2*1-8-12-13(16(2,3)4)9-11(15(18)22(19,20)21)10-14(12)17(5,6)7;/h2*9-10,15,18H,8H2,1-7H3,(H2,19,20,21);.
What are the key properties of CID 87899271?
CID 87899271 has a molecular weight of 696.86 g/mol, XLogP of 7.64, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 87899271 is sourced from PubChem (CID 87899271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).