CID 11147138

C49H40P2Ru+ — CID 11147138

IUPAC—
SMILES[C-]#Cc1ccccc1.[CH]1[CH][CH][CH][CH]1.[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H5.C5H5.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;/h2*1-15H;3-7H;1-5H;/q;;-1;;+2
InChIKeyNHNOIWVYRKSSHO-UHFFFAOYSA-N
MW791.88 g/mol
LogP9.53
Rot. Bonds6

About CID 11147138

CID 11147138 (PubChem CID 11147138) has the molecular formula C49H40P2Ru+ and a molecular weight of 791.88 g/mol.

Molecular Properties

Compound NameCID 11147138
PubChem CID11147138
Molecular FormulaC49H40P2Ru+
Molecular Weight791.88 g/mol
Exact Mass792.16
IUPAC Name—
SMILES[C-]#Cc1ccccc1.[CH]1[CH][CH][CH][CH]1.[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/2C18H15P.C8H5.C5H5.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;/h2*1-15H;3-7H;1-5H;/q;;-1;;+2
InChIKeyNHNOIWVYRKSSHO-UHFFFAOYSA-N
XLogP9.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.88
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

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ruthenium(2+);triphenylphosphane;chloride
CID 56645241
triphenylphosphane
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triphenylphosphane;octahydrochloride
CID 172751742
tetrakis(triphenylphosphane);dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of CID 11147138?
The IUPAC name of CID 11147138 (CID 11147138) is not available.
What is the SMILES notation for CID 11147138?
The canonical SMILES for CID 11147138 is [C-]#Cc1ccccc1.[CH]1[CH][CH][CH][CH]1.[Ru+2].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 11147138?
The InChIKey is NHNOIWVYRKSSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H15P.C8H5.C5H5.Ru/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-8-6-4-3-5-7-8;1-2-4-5-3-1;/h2*1-15H;3-7H;1-5H;/q;;-1;;+2.
What are the key properties of CID 11147138?
CID 11147138 has a molecular weight of 791.88 g/mol, XLogP of 9.53, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11147138 is sourced from PubChem (CID 11147138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).