CID 139241405

C30H36Cl2N2RuS — CID 139241405

IUPAC—
SMILESCCSc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C9H10S.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;1-3-10-9-7-5-4-6-8(9)2;;;/h9-12H,7-8H2,1-6H3;2,4-7H,3H2,1H3;2*1H;/q;;;;+2/p-2
InChIKeyHNYSOKUFRMHAGK-UHFFFAOYSA-L
MW628.68 g/mol
LogP8.73
Rot. Bonds5

About CID 139241405

CID 139241405 (PubChem CID 139241405) has the molecular formula C30H36Cl2N2RuS and a molecular weight of 628.68 g/mol.

Molecular Properties

Compound NameCID 139241405
PubChem CID139241405
Molecular FormulaC30H36Cl2N2RuS
Molecular Weight628.68 g/mol
Exact Mass628.10
IUPAC Name—
SMILESCCSc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1
InChIInChI=1S/C21H26N2.C9H10S.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;1-3-10-9-7-5-4-6-8(9)2;;;/h9-12H,7-8H2,1-6H3;2,4-7H,3H2,1H3;2*1H;/q;;;;+2/p-2
InChIKeyHNYSOKUFRMHAGK-UHFFFAOYSA-L
XLogP8.73
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.68
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of CID 139241405?
The IUPAC name of CID 139241405 (CID 139241405) is not available.
What is the SMILES notation for CID 139241405?
The canonical SMILES for CID 139241405 is CCSc1ccccc1C=[Ru](Cl)Cl.Cc1cc(C)c(N2[C]N(c3c(C)cc(C)cc3C)CC2)c(C)c1.
What is the InChIKey of CID 139241405?
The InChIKey is HNYSOKUFRMHAGK-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H26N2.C9H10S.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;1-3-10-9-7-5-4-6-8(9)2;;;/h9-12H,7-8H2,1-6H3;2,4-7H,3H2,1H3;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 139241405?
CID 139241405 has a molecular weight of 628.68 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139241405 is sourced from PubChem (CID 139241405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).