CID 162487233

C30H16N4OPtS — CID 162487233

IUPAC—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cc4sc5ccccc5c4cc2n2ccnc32)cccc1-n1cccn1
InChIInChI=1S/C30H16N4OS.Pt/c1-2-8-28-23(7-1)25-17-27-24(18-29(25)36-28)22-10-9-21(16-26(22)30-31-12-14-33(27)30)35-20-6-3-5-19(15-20)34-13-4-11-32-34;/h1-14,17-18H;/q-2;+2
InChIKeyXUXKGXOPMXDHHQ-UHFFFAOYSA-N
MW675.63 g/mol
LogP7.58
Rot. Bonds3

About CID 162487233

CID 162487233 (PubChem CID 162487233) has the molecular formula C30H16N4OPtS and a molecular weight of 675.63 g/mol.

Molecular Properties

Compound NameCID 162487233
PubChem CID162487233
Molecular FormulaC30H16N4OPtS
Molecular Weight675.63 g/mol
Exact Mass675.07
IUPAC Name—
SMILES[Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cc4sc5ccccc5c4cc2n2ccnc32)cccc1-n1cccn1
InChIInChI=1S/C30H16N4OS.Pt/c1-2-8-28-23(7-1)25-17-27-24(18-29(25)36-28)22-10-9-21(16-26(22)30-31-12-14-33(27)30)35-20-6-3-5-19(15-20)34-13-4-11-32-34;/h1-14,17-18H;/q-2;+2
InChIKeyXUXKGXOPMXDHHQ-UHFFFAOYSA-N
XLogP7.58
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.63
LogP ≤ 57.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162487233?
The IUPAC name of CID 162487233 (CID 162487233) is not available.
What is the SMILES notation for CID 162487233?
The canonical SMILES for CID 162487233 is [Pt+2].[c-]1c(Oc2[c-]c3c(cc2)c2cc4sc5ccccc5c4cc2n2ccnc32)cccc1-n1cccn1.
What is the InChIKey of CID 162487233?
The InChIKey is XUXKGXOPMXDHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H16N4OS.Pt/c1-2-8-28-23(7-1)25-17-27-24(18-29(25)36-28)22-10-9-21(16-26(22)30-31-12-14-33(27)30)35-20-6-3-5-19(15-20)34-13-4-11-32-34;/h1-14,17-18H;/q-2;+2.
What are the key properties of CID 162487233?
CID 162487233 has a molecular weight of 675.63 g/mol, XLogP of 7.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162487233 is sourced from PubChem (CID 162487233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).