CID 11721972

C44H67Cl2N2PRu — CID 11721972

IUPAC—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C18H33P.C5H8.2ClH.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;1-4-5(2)3;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2
InChIKeyLCOFYVWULBZOTA-UHFFFAOYSA-L
MW826.98 g/mol
LogP14.01
Rot. Bonds6

About CID 11721972

CID 11721972 (PubChem CID 11721972) has the molecular formula C44H67Cl2N2PRu and a molecular weight of 826.98 g/mol.

Molecular Properties

Compound NameCID 11721972
PubChem CID11721972
Molecular FormulaC44H67Cl2N2PRu
Molecular Weight826.98 g/mol
Exact Mass826.35
IUPAC Name—
SMILESC1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C18H33P.C5H8.2ClH.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;1-4-5(2)3;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2
InChIKeyLCOFYVWULBZOTA-UHFFFAOYSA-L
XLogP14.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.98
LogP ≤ 514.01
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 11721972?
The IUPAC name of CID 11721972 (CID 11721972) is not available.
What is the SMILES notation for CID 11721972?
The canonical SMILES for CID 11721972 is C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.CC(C)=CC=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of CID 11721972?
The InChIKey is LCOFYVWULBZOTA-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C18H33P.C5H8.2ClH.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;1-4-5(2)3;;;/h9-12H,7-8H2,1-6H3;16-18H,1-15H2;1,4H,2-3H3;2*1H;/q;;;;;+2/p-2.
What are the key properties of CID 11721972?
CID 11721972 has a molecular weight of 826.98 g/mol, XLogP of 14.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11721972 is sourced from PubChem (CID 11721972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).