CID 176507833

C31H33ClN2O2RuS — CID 176507833

IUPAC—
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H]([N-])c2ccccc2)cc1.Cl[Ru+2]
InChIInChI=1S/C21H19N2O2S.C10H14.ClH.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;;/h2-15,20-21H,1H3;4-8H,1-3H3;1H;/q-2;;;+3/p-1/t20-,21-;;;/m1.../s1
InChIKeyNAUYFYZHGMXHMY-AGEKDOICSA-M
MW634.21 g/mol
LogP9.18
Rot. Bonds7

About CID 176507833

CID 176507833 (PubChem CID 176507833) has the molecular formula C31H33ClN2O2RuS and a molecular weight of 634.21 g/mol.

Molecular Properties

Compound NameCID 176507833
PubChem CID176507833
Molecular FormulaC31H33ClN2O2RuS
Molecular Weight634.21 g/mol
Exact Mass634.10
IUPAC Name—
SMILESCc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H]([N-])c2ccccc2)cc1.Cl[Ru+2]
InChIInChI=1S/C21H19N2O2S.C10H14.ClH.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;;/h2-15,20-21H,1H3;4-8H,1-3H3;1H;/q-2;;;+3/p-1/t20-,21-;;;/m1.../s1
InChIKeyNAUYFYZHGMXHMY-AGEKDOICSA-M
XLogP9.18
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.21
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 176507833?
The IUPAC name of CID 176507833 (CID 176507833) is not available.
What is the SMILES notation for CID 176507833?
The canonical SMILES for CID 176507833 is Cc1ccc(C(C)C)cc1.Cc1ccc(S(=O)(=O)[N-][C@H](c2ccccc2)[C@H]([N-])c2ccccc2)cc1.Cl[Ru+2].
What is the InChIKey of CID 176507833?
The InChIKey is NAUYFYZHGMXHMY-AGEKDOICSA-M. The full InChI is InChI=1S/C21H19N2O2S.C10H14.ClH.Ru/c1-16-12-14-19(15-13-16)26(24,25)23-21(18-10-6-3-7-11-18)20(22)17-8-4-2-5-9-17;1-8(2)10-6-4-9(3)5-7-10;;/h2-15,20-21H,1H3;4-8H,1-3H3;1H;/q-2;;;+3/p-1/t20-,21-;;;/m1.../s1.
What are the key properties of CID 176507833?
CID 176507833 has a molecular weight of 634.21 g/mol, XLogP of 9.18, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176507833 is sourced from PubChem (CID 176507833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).