CID 10886961

C39H39NP2Ru — CID 10886961

IUPAC—
SMILESCC[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Ru]
InChIInChI=1S/C22H25NP.C17H14P.Ru/c1-4-21(23(2)3)20-16-11-17-22(20)24(18-12-7-5-8-13-18)19-14-9-6-10-15-19;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h5-17,21H,4H2,1-3H3;1-14H;/t21-;;/m1../s1
InChIKeyNMXPROFZFBRJEX-GHVWMZMZSA-N
MW684.77 g/mol
LogP7.67
Rot. Bonds9

About CID 10886961

CID 10886961 (PubChem CID 10886961) has the molecular formula C39H39NP2Ru and a molecular weight of 684.77 g/mol.

Molecular Properties

Compound NameCID 10886961
PubChem CID10886961
Molecular FormulaC39H39NP2Ru
Molecular Weight684.77 g/mol
Exact Mass685.16
IUPAC Name—
SMILESCC[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Ru]
InChIInChI=1S/C22H25NP.C17H14P.Ru/c1-4-21(23(2)3)20-16-11-17-22(20)24(18-12-7-5-8-13-18)19-14-9-6-10-15-19;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h5-17,21H,4H2,1-3H3;1-14H;/t21-;;/m1../s1
InChIKeyNMXPROFZFBRJEX-GHVWMZMZSA-N
XLogP7.67
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.77
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 10886961?
The IUPAC name of CID 10886961 (CID 10886961) is not available.
What is the SMILES notation for CID 10886961?
The canonical SMILES for CID 10886961 is CC[C@H]([C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1)N(C)C.[CH]1[CH][CH][C](P(c2ccccc2)c2ccccc2)[CH]1.[Ru].
What is the InChIKey of CID 10886961?
The InChIKey is NMXPROFZFBRJEX-GHVWMZMZSA-N. The full InChI is InChI=1S/C22H25NP.C17H14P.Ru/c1-4-21(23(2)3)20-16-11-17-22(20)24(18-12-7-5-8-13-18)19-14-9-6-10-15-19;1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;/h5-17,21H,4H2,1-3H3;1-14H;/t21-;;/m1../s1.
What are the key properties of CID 10886961?
CID 10886961 has a molecular weight of 684.77 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 10886961 is sourced from PubChem (CID 10886961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).