CID 58568218

C33H48Cl2NORu- — CID 58568218

IUPAC—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C2(CCCCC2)CC1(C)C
InChIInChI=1S/C23H36N.C10H12O.2ClH.Ru/c1-17(2)19-11-10-12-20(18(3)4)21(19)24-16-23(15-22(24,5)6)13-8-7-9-14-23;1-8(2)11-10-7-5-4-6-9(10)3;;;/h10-12,16-18H,7-9,13-15H2,1-6H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyKHJGSGFNDUYJRS-UHFFFAOYSA-L
MW646.73 g/mol
LogP10.58
Rot. Bonds6

About CID 58568218

CID 58568218 (PubChem CID 58568218) has the molecular formula C33H48Cl2NORu- and a molecular weight of 646.73 g/mol.

Molecular Properties

Compound NameCID 58568218
PubChem CID58568218
Molecular FormulaC33H48Cl2NORu-
Molecular Weight646.73 g/mol
Exact Mass646.22
IUPAC Name—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C2(CCCCC2)CC1(C)C
InChIInChI=1S/C23H36N.C10H12O.2ClH.Ru/c1-17(2)19-11-10-12-20(18(3)4)21(19)24-16-23(15-22(24,5)6)13-8-7-9-14-23;1-8(2)11-10-7-5-4-6-9(10)3;;;/h10-12,16-18H,7-9,13-15H2,1-6H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyKHJGSGFNDUYJRS-UHFFFAOYSA-L
XLogP10.58
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.73
LogP ≤ 510.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 58568218?
The IUPAC name of CID 58568218 (CID 58568218) is not available.
What is the SMILES notation for CID 58568218?
The canonical SMILES for CID 58568218 is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[CH-]C2(CCCCC2)CC1(C)C.
What is the InChIKey of CID 58568218?
The InChIKey is KHJGSGFNDUYJRS-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H36N.C10H12O.2ClH.Ru/c1-17(2)19-11-10-12-20(18(3)4)21(19)24-16-23(15-22(24,5)6)13-8-7-9-14-23;1-8(2)11-10-7-5-4-6-9(10)3;;;/h10-12,16-18H,7-9,13-15H2,1-6H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of CID 58568218?
CID 58568218 has a molecular weight of 646.73 g/mol, XLogP of 10.58, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58568218 is sourced from PubChem (CID 58568218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).