CID 122210070

C53H68Cl2N2OPRu+ — CID 122210070

IUPAC—
SMILESC1=CC(c2ccccc2)=c2ccccc2=1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.COc1ccccc1C[N+]1=[C]N(c2c(C)cc(C)cc2C)CC1.Cl.[Cl-].[Ru+]
InChIInChI=1S/C20H24N2O.C18H33P.C15H10.2ClH.Ru/c1-15-11-16(2)20(17(3)12-15)22-10-9-21(14-22)13-18-7-5-6-8-19(18)23-4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h5-8,11-12H,9-10,13H2,1-4H3;16-18H,1-15H2;1-9,11H;2*1H;/q+1;;;;;+1/p-1
InChIKeyHMLUJXHLBUKNSC-UHFFFAOYSA-M
MW952.09 g/mol
LogP9.28
Rot. Bonds8

About CID 122210070

CID 122210070 (PubChem CID 122210070) has the molecular formula C53H68Cl2N2OPRu+ and a molecular weight of 952.09 g/mol.

Molecular Properties

Compound NameCID 122210070
PubChem CID122210070
Molecular FormulaC53H68Cl2N2OPRu+
Molecular Weight952.09 g/mol
Exact Mass951.35
IUPAC Name—
SMILESC1=CC(c2ccccc2)=c2ccccc2=1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.COc1ccccc1C[N+]1=[C]N(c2c(C)cc(C)cc2C)CC1.Cl.[Cl-].[Ru+]
InChIInChI=1S/C20H24N2O.C18H33P.C15H10.2ClH.Ru/c1-15-11-16(2)20(17(3)12-15)22-10-9-21(14-22)13-18-7-5-6-8-19(18)23-4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h5-8,11-12H,9-10,13H2,1-4H3;16-18H,1-15H2;1-9,11H;2*1H;/q+1;;;;;+1/p-1
InChIKeyHMLUJXHLBUKNSC-UHFFFAOYSA-M
XLogP9.28
TPSA15.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500952.09
LogP ≤ 59.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 122210070?
The IUPAC name of CID 122210070 (CID 122210070) is not available.
What is the SMILES notation for CID 122210070?
The canonical SMILES for CID 122210070 is C1=CC(c2ccccc2)=c2ccccc2=1.C1CCC(P(C2CCCCC2)C2CCCCC2)CC1.COc1ccccc1C[N+]1=[C]N(c2c(C)cc(C)cc2C)CC1.Cl.[Cl-].[Ru+].
What is the InChIKey of CID 122210070?
The InChIKey is HMLUJXHLBUKNSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H24N2O.C18H33P.C15H10.2ClH.Ru/c1-15-11-16(2)20(17(3)12-15)22-10-9-21(14-22)13-18-7-5-6-8-19(18)23-4;1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)15;;;/h5-8,11-12H,9-10,13H2,1-4H3;16-18H,1-15H2;1-9,11H;2*1H;/q+1;;;;;+1/p-1.
What are the key properties of CID 122210070?
CID 122210070 has a molecular weight of 952.09 g/mol, XLogP of 9.28, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 122210070 is sourced from PubChem (CID 122210070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).