CID 11050480

C30H27NOPRe-2 — CID 11050480

IUPAC—
SMILES[CH2-]c1ccccc1.[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H7.C5H5.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-2;/h1-15H;2-6H,1H2;1-5H;;/q;-1;;-1;
InChIKeyBFSCMYGSQGKQLF-UHFFFAOYSA-N
MW634.73 g/mol
LogP6.65
Rot. Bonds3

About CID 11050480

CID 11050480 (PubChem CID 11050480) has the molecular formula C30H27NOPRe-2 and a molecular weight of 634.73 g/mol.

Molecular Properties

Compound NameCID 11050480
PubChem CID11050480
Molecular FormulaC30H27NOPRe-2
Molecular Weight634.73 g/mol
Exact Mass635.14
IUPAC Name—
SMILES[CH2-]c1ccccc1.[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C7H7.C5H5.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-2;/h1-15H;2-6H,1H2;1-5H;;/q;-1;;-1;
InChIKeyBFSCMYGSQGKQLF-UHFFFAOYSA-N
XLogP6.65
TPSA39.37 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.73
LogP ≤ 56.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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triphenylphosphane
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rhenium;bis(triphenylphosphane);trichloride;hydrate
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Frequently Asked Questions

What is the IUPAC name of CID 11050480?
The IUPAC name of CID 11050480 (CID 11050480) is not available.
What is the SMILES notation for CID 11050480?
The canonical SMILES for CID 11050480 is [CH2-]c1ccccc1.[CH]1[CH][CH][CH][CH]1.[N-]=O.[Re].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 11050480?
The InChIKey is BFSCMYGSQGKQLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15P.C7H7.C5H5.NO.Re/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-5-3-2-4-6-7;1-2-4-5-3-1;1-2;/h1-15H;2-6H,1H2;1-5H;;/q;-1;;-1;.
What are the key properties of CID 11050480?
CID 11050480 has a molecular weight of 634.73 g/mol, XLogP of 6.65, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11050480 is sourced from PubChem (CID 11050480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).