CID 46938877

C46H47Cl2N2PRu — CID 46938877

IUPAC—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2.C18H15P.C7H6.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(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;;;/h9-12H,7-8H2,1-6H3;1-15H;1-6H;2*1H;/q;;;;;+2/p-2
InChIKeyBSMBLNFZOZBJBB-UHFFFAOYSA-L
MW830.85 g/mol
LogP11.07
Rot. Bonds6

About CID 46938877

CID 46938877 (PubChem CID 46938877) has the molecular formula C46H47Cl2N2PRu and a molecular weight of 830.85 g/mol.

Molecular Properties

Compound NameCID 46938877
PubChem CID46938877
Molecular FormulaC46H47Cl2N2PRu
Molecular Weight830.85 g/mol
Exact Mass830.19
IUPAC Name—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2.C18H15P.C7H6.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(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;;;/h9-12H,7-8H2,1-6H3;1-15H;1-6H;2*1H;/q;;;;;+2/p-2
InChIKeyBSMBLNFZOZBJBB-UHFFFAOYSA-L
XLogP11.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.85
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 46938877?
The IUPAC name of CID 46938877 (CID 46938877) is not available.
What is the SMILES notation for CID 46938877?
The canonical SMILES for CID 46938877 is Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 46938877?
The InChIKey is BSMBLNFZOZBJBB-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C18H15P.C7H6.2ClH.Ru/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;1-4-10-16(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;;;/h9-12H,7-8H2,1-6H3;1-15H;1-6H;2*1H;/q;;;;;+2/p-2.
What are the key properties of CID 46938877?
CID 46938877 has a molecular weight of 830.85 g/mol, XLogP of 11.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 46938877 is sourced from PubChem (CID 46938877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).