CID 11228256

C46H65Cl2N2PRu — CID 11228256

IUPAC—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C21H26N2.C18H33P.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;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
InChIKeyFCDPQMAOJARMTG-UHFFFAOYSA-L
MW848.99 g/mol
LogP14.09
Rot. Bonds6

About CID 11228256

CID 11228256 (PubChem CID 11228256) has the molecular formula C46H65Cl2N2PRu and a molecular weight of 848.99 g/mol.

Molecular Properties

Compound NameCID 11228256
PubChem CID11228256
Molecular FormulaC46H65Cl2N2PRu
Molecular Weight848.99 g/mol
Exact Mass848.33
IUPAC Name—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1
InChIInChI=1S/C21H26N2.C18H33P.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;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2
InChIKeyFCDPQMAOJARMTG-UHFFFAOYSA-L
XLogP14.09
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.99
LogP ≤ 514.09
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 11228256?
The IUPAC name of CID 11228256 (CID 11228256) is not available.
What is the SMILES notation for CID 11228256?
The canonical SMILES for CID 11228256 is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru](Cl)=Cc1ccccc1.
What is the InChIKey of CID 11228256?
The InChIKey is FCDPQMAOJARMTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C18H33P.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;16-18H,1-15H2;1-6H;2*1H;/q;;;;;+2/p-2.
What are the key properties of CID 11228256?
CID 11228256 has a molecular weight of 848.99 g/mol, XLogP of 14.09, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11228256 is sourced from PubChem (CID 11228256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).