CID 168890158

C33H36Cl2NORu- — CID 168890158

IUPAC—
SMILESCC(C)N1[CH-]C23C(=CC(c4ccccc42)c2ccccc23)C1(C)C.CC(C)Oc1ccccc1C=[Ru](Cl)Cl
InChIInChI=1S/C23H24N.C10H12O.2ClH.Ru/c1-15(2)24-14-23-19-11-7-5-9-16(19)18(13-21(23)22(24,3)4)17-10-6-8-12-20(17)23;1-8(2)11-10-7-5-4-6-9(10)3;;;/h5-15,18H,1-4H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyTZOVNAJNLQSSML-UHFFFAOYSA-L
MW634.63 g/mol
LogP8.57
Rot. Bonds4

About CID 168890158

CID 168890158 (PubChem CID 168890158) has the molecular formula C33H36Cl2NORu- and a molecular weight of 634.63 g/mol.

Molecular Properties

Compound NameCID 168890158
PubChem CID168890158
Molecular FormulaC33H36Cl2NORu-
Molecular Weight634.63 g/mol
Exact Mass634.12
IUPAC Name—
SMILESCC(C)N1[CH-]C23C(=CC(c4ccccc42)c2ccccc23)C1(C)C.CC(C)Oc1ccccc1C=[Ru](Cl)Cl
InChIInChI=1S/C23H24N.C10H12O.2ClH.Ru/c1-15(2)24-14-23-19-11-7-5-9-16(19)18(13-21(23)22(24,3)4)17-10-6-8-12-20(17)23;1-8(2)11-10-7-5-4-6-9(10)3;;;/h5-15,18H,1-4H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2
InChIKeyTZOVNAJNLQSSML-UHFFFAOYSA-L
XLogP8.57
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.63
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 168890158?
The IUPAC name of CID 168890158 (CID 168890158) is not available.
What is the SMILES notation for CID 168890158?
The canonical SMILES for CID 168890158 is CC(C)N1[CH-]C23C(=CC(c4ccccc42)c2ccccc23)C1(C)C.CC(C)Oc1ccccc1C=[Ru](Cl)Cl.
What is the InChIKey of CID 168890158?
The InChIKey is TZOVNAJNLQSSML-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H24N.C10H12O.2ClH.Ru/c1-15(2)24-14-23-19-11-7-5-9-16(19)18(13-21(23)22(24,3)4)17-10-6-8-12-20(17)23;1-8(2)11-10-7-5-4-6-9(10)3;;;/h5-15,18H,1-4H3;3-8H,1-2H3;2*1H;/q-1;;;;+2/p-2.
What are the key properties of CID 168890158?
CID 168890158 has a molecular weight of 634.63 g/mol, XLogP of 8.57, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 168890158 is sourced from PubChem (CID 168890158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).