CID 164804598

C25H26AuN3PS-2 — CID 164804598

IUPAC—
SMILESC1[C-]2CN3CN1CN(C2)C3.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au]
InChIInChI=1S/C18H14PS.C7H12N3.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-9-4-8(1)5-10(3-7)6-9;/h1-14H;1-6H2;/q2*-1;
InChIKeyCOBRHZSOZSQKCB-UHFFFAOYSA-N
MW628.51 g/mol
LogP2.62
Rot. Bonds3

About CID 164804598

CID 164804598 (PubChem CID 164804598) has the molecular formula C25H26AuN3PS-2 and a molecular weight of 628.51 g/mol.

Molecular Properties

Compound NameCID 164804598
PubChem CID164804598
Molecular FormulaC25H26AuN3PS-2
Molecular Weight628.51 g/mol
Exact Mass628.13
IUPAC Name—
SMILESC1[C-]2CN3CN1CN(C2)C3.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au]
InChIInChI=1S/C18H14PS.C7H12N3.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-9-4-8(1)5-10(3-7)6-9;/h1-14H;1-6H2;/q2*-1;
InChIKeyCOBRHZSOZSQKCB-UHFFFAOYSA-N
XLogP2.62
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.51
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 164804598?
The IUPAC name of CID 164804598 (CID 164804598) is not available.
What is the SMILES notation for CID 164804598?
The canonical SMILES for CID 164804598 is C1[C-]2CN3CN1CN(C2)C3.S=P(c1[c-]cccc1)(c1ccccc1)c1ccccc1.[Au].
What is the InChIKey of CID 164804598?
The InChIKey is COBRHZSOZSQKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14PS.C7H12N3.Au/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-7-2-9-4-8(1)5-10(3-7)6-9;/h1-14H;1-6H2;/q2*-1;.
What are the key properties of CID 164804598?
CID 164804598 has a molecular weight of 628.51 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164804598 is sourced from PubChem (CID 164804598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).