CID 11274134

C40H41ClN2OPRu — CID 11274134

IUPAC—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru].[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2.C18H15P.CO.ClH.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;1-2;;/h9-12H,7-8H2,1-6H3;1-15H;;1H;/q;;;;+1/p-1
InChIKeyVQYPTJPKDFZTNJ-UHFFFAOYSA-M
MW733.28 g/mol
LogP8.95
Rot. Bonds5

About CID 11274134

CID 11274134 (PubChem CID 11274134) has the molecular formula C40H41ClN2OPRu and a molecular weight of 733.28 g/mol.

Molecular Properties

Compound NameCID 11274134
PubChem CID11274134
Molecular FormulaC40H41ClN2OPRu
Molecular Weight733.28 g/mol
Exact Mass733.17
IUPAC Name—
SMILESCc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru].[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C21H26N2.C18H15P.CO.ClH.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;1-2;;/h9-12H,7-8H2,1-6H3;1-15H;;1H;/q;;;;+1/p-1
InChIKeyVQYPTJPKDFZTNJ-UHFFFAOYSA-M
XLogP8.95
TPSA26.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.28
LogP ≤ 58.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 11274134?
The IUPAC name of CID 11274134 (CID 11274134) is not available.
What is the SMILES notation for CID 11274134?
The canonical SMILES for CID 11274134 is Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.Cl[Ru].[C-]#[O+].c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 11274134?
The InChIKey is VQYPTJPKDFZTNJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H26N2.C18H15P.CO.ClH.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;1-2;;/h9-12H,7-8H2,1-6H3;1-15H;;1H;/q;;;;+1/p-1.
What are the key properties of CID 11274134?
CID 11274134 has a molecular weight of 733.28 g/mol, XLogP of 8.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11274134 is sourced from PubChem (CID 11274134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).