CID 24805318

C31H38Cl2N2RuS — CID 24805318

IUPAC—
SMILESCC(C)Sc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C10H12S.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
InChIKeyBZUNBACDKJPQSR-UHFFFAOYSA-L
MW642.70 g/mol
LogP9.12
Rot. Bonds5

About CID 24805318

CID 24805318 (PubChem CID 24805318) has the molecular formula C31H38Cl2N2RuS and a molecular weight of 642.70 g/mol.

Molecular Properties

Compound NameCID 24805318
PubChem CID24805318
Molecular FormulaC31H38Cl2N2RuS
Molecular Weight642.70 g/mol
Exact Mass642.12
IUPAC Name—
SMILESCC(C)Sc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C10H12S.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
InChIKeyBZUNBACDKJPQSR-UHFFFAOYSA-L
XLogP9.12
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.70
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 24805318?
The IUPAC name of CID 24805318 (CID 24805318) is not available.
What is the SMILES notation for CID 24805318?
The canonical SMILES for CID 24805318 is CC(C)Sc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of CID 24805318?
The InChIKey is BZUNBACDKJPQSR-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C10H12S.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 24805318?
CID 24805318 has a molecular weight of 642.70 g/mol, XLogP of 9.12, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 24805318 is sourced from PubChem (CID 24805318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).