CID 11308565

C32H41Mo2O4P — CID 11308565

IUPAC—
SMILESCC(C)(C)c1cc(C(C)(C)C)c(P)c(C(C)(C)C)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Mo].[Mo]
InChIInChI=1S/C18H31P.2C5H5.4CO.2Mo/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;2*1-2-4-5-3-1;4*1-2;;/h10-11H,19H2,1-9H3;2*1-5H;;;;;;
InChIKeyXBQOPFKEZKHLAR-UHFFFAOYSA-N
MW712.53 g/mol
LogP6.97
Rot. Bonds

About CID 11308565

CID 11308565 (PubChem CID 11308565) has the molecular formula C32H41Mo2O4P and a molecular weight of 712.53 g/mol.

Molecular Properties

Compound NameCID 11308565
PubChem CID11308565
Molecular FormulaC32H41Mo2O4P
Molecular Weight712.53 g/mol
Exact Mass716.09
IUPAC Name—
SMILESCC(C)(C)c1cc(C(C)(C)C)c(P)c(C(C)(C)C)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Mo].[Mo]
InChIInChI=1S/C18H31P.2C5H5.4CO.2Mo/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;2*1-2-4-5-3-1;4*1-2;;/h10-11H,19H2,1-9H3;2*1-5H;;;;;;
InChIKeyXBQOPFKEZKHLAR-UHFFFAOYSA-N
XLogP6.97
TPSA79.60 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.53
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11308565?
The IUPAC name of CID 11308565 (CID 11308565) is not available.
What is the SMILES notation for CID 11308565?
The canonical SMILES for CID 11308565 is CC(C)(C)c1cc(C(C)(C)C)c(P)c(C(C)(C)C)c1.[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[CH]1[CH][CH][CH][CH]1.[CH]1[CH][CH][CH][CH]1.[Mo].[Mo].
What is the InChIKey of CID 11308565?
The InChIKey is XBQOPFKEZKHLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31P.2C5H5.4CO.2Mo/c1-16(2,3)12-10-13(17(4,5)6)15(19)14(11-12)18(7,8)9;2*1-2-4-5-3-1;4*1-2;;/h10-11H,19H2,1-9H3;2*1-5H;;;;;;.
What are the key properties of CID 11308565?
CID 11308565 has a molecular weight of 712.53 g/mol, XLogP of 6.97, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11308565 is sourced from PubChem (CID 11308565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).