CID 11606976

C31H38Cl2N2ORu — CID 11606976

IUPAC—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C10H12O.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;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-12H,7-8H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyZRPFJAPZDXQHSM-UHFFFAOYSA-L
MW626.63 g/mol
LogP8.41
Rot. Bonds5

About CID 11606976

CID 11606976 (PubChem CID 11606976) has the molecular formula C31H38Cl2N2ORu and a molecular weight of 626.63 g/mol.

Molecular Properties

Compound NameCID 11606976
PubChem CID11606976
Molecular FormulaC31H38Cl2N2ORu
Molecular Weight626.63 g/mol
Exact Mass626.14
IUPAC Name—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C10H12O.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;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-12H,7-8H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyZRPFJAPZDXQHSM-UHFFFAOYSA-L
XLogP8.41
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.63
LogP ≤ 58.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 11606976?
The IUPAC name of CID 11606976 (CID 11606976) is not available.
What is the SMILES notation for CID 11606976?
The canonical SMILES for CID 11606976 is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of CID 11606976?
The InChIKey is ZRPFJAPZDXQHSM-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C10H12O.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;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-12H,7-8H2,1-6H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 11606976?
CID 11606976 has a molecular weight of 626.63 g/mol, XLogP of 8.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 11606976 is sourced from PubChem (CID 11606976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).