CID 139241410

C33H47Cl2NORu — CID 139241410

IUPAC—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[C]C2(CCCCC2)CC1(C)C
InChIInChI=1S/C23H35N.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;;;/h10-12,17-18H,7-9,13-15H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyXQJMGZHOTSVIJY-UHFFFAOYSA-L
MW645.72 g/mol
LogP10.46
Rot. Bonds6

About CID 139241410

CID 139241410 (PubChem CID 139241410) has the molecular formula C33H47Cl2NORu and a molecular weight of 645.72 g/mol.

Molecular Properties

Compound NameCID 139241410
PubChem CID139241410
Molecular FormulaC33H47Cl2NORu
Molecular Weight645.72 g/mol
Exact Mass645.21
IUPAC Name—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[C]C2(CCCCC2)CC1(C)C
InChIInChI=1S/C23H35N.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;;;/h10-12,17-18H,7-9,13-15H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyXQJMGZHOTSVIJY-UHFFFAOYSA-L
XLogP10.46
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.72
LogP ≤ 510.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 139241410?
The IUPAC name of CID 139241410 (CID 139241410) is not available.
What is the SMILES notation for CID 139241410?
The canonical SMILES for CID 139241410 is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[C]C2(CCCCC2)CC1(C)C.
What is the InChIKey of CID 139241410?
The InChIKey is XQJMGZHOTSVIJY-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H35N.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;;;/h10-12,17-18H,7-9,13-15H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 139241410?
CID 139241410 has a molecular weight of 645.72 g/mol, XLogP of 10.46, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139241410 is sourced from PubChem (CID 139241410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).