CID 139241409

C30H43Cl2NORu — CID 139241409

IUPAC—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[C]C(C)(C)CC1(C)C
InChIInChI=1S/C20H31N.C10H12O.2ClH.Ru/c1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-11,14-15H,12H2,1-8H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyIADJMKGRJHQWCL-UHFFFAOYSA-L
MW605.66 g/mol
LogP9.54
Rot. Bonds6

About CID 139241409

CID 139241409 (PubChem CID 139241409) has the molecular formula C30H43Cl2NORu and a molecular weight of 605.66 g/mol.

Molecular Properties

Compound NameCID 139241409
PubChem CID139241409
Molecular FormulaC30H43Cl2NORu
Molecular Weight605.66 g/mol
Exact Mass605.18
IUPAC Name—
SMILESCC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[C]C(C)(C)CC1(C)C
InChIInChI=1S/C20H31N.C10H12O.2ClH.Ru/c1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-11,14-15H,12H2,1-8H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2
InChIKeyIADJMKGRJHQWCL-UHFFFAOYSA-L
XLogP9.54
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.66
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 139241409?
The IUPAC name of CID 139241409 (CID 139241409) is not available.
What is the SMILES notation for CID 139241409?
The canonical SMILES for CID 139241409 is CC(C)Oc1ccccc1C=[Ru](Cl)Cl.CC(C)c1cccc(C(C)C)c1N1[C]C(C)(C)CC1(C)C.
What is the InChIKey of CID 139241409?
The InChIKey is IADJMKGRJHQWCL-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H31N.C10H12O.2ClH.Ru/c1-14(2)16-10-9-11-17(15(3)4)18(16)21-13-19(5,6)12-20(21,7)8;1-8(2)11-10-7-5-4-6-9(10)3;;;/h9-11,14-15H,12H2,1-8H3;3-8H,1-2H3;2*1H;/q;;;;+2/p-2.
What are the key properties of CID 139241409?
CID 139241409 has a molecular weight of 605.66 g/mol, XLogP of 9.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 139241409 is sourced from PubChem (CID 139241409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).