CID 176782652

C47H34N4OPtS — CID 176782652

IUPAC—
SMILESCC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c(Oc3[c-]c4c(cc3)c3ccc5sc6ccccc6c5c3n4-c3ccccn3)ccc1C2(C)C.[Pt+2]
InChIInChI=1S/C47H34N4OS.Pt/c1-46(2,3)27-23-34-32-12-10-22-49-45(32)51-38-26-29(16-19-35(38)47(4,5)36(24-27)43(34)51)52-28-15-17-30-31-18-20-40-42(33-11-6-7-13-39(33)53-40)44(31)50(37(30)25-28)41-14-8-9-21-48-41;/h6-24H,1-5H3;/q-2;+2
InChIKeyVGWHWTQZWRWOTM-UHFFFAOYSA-N
MW897.96 g/mol
LogP12.37
Rot. Bonds3

About CID 176782652

CID 176782652 (PubChem CID 176782652) has the molecular formula C47H34N4OPtS and a molecular weight of 897.96 g/mol.

Molecular Properties

Compound NameCID 176782652
PubChem CID176782652
Molecular FormulaC47H34N4OPtS
Molecular Weight897.96 g/mol
Exact Mass897.21
IUPAC Name—
SMILESCC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c(Oc3[c-]c4c(cc3)c3ccc5sc6ccccc6c5c3n4-c3ccccn3)ccc1C2(C)C.[Pt+2]
InChIInChI=1S/C47H34N4OS.Pt/c1-46(2,3)27-23-34-32-12-10-22-49-45(32)51-38-26-29(16-19-35(38)47(4,5)36(24-27)43(34)51)52-28-15-17-30-31-18-20-40-42(33-11-6-7-13-39(33)53-40)44(31)50(37(30)25-28)41-14-8-9-21-48-41;/h6-24H,1-5H3;/q-2;+2
InChIKeyVGWHWTQZWRWOTM-UHFFFAOYSA-N
XLogP12.37
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.96
LogP ≤ 512.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

10-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;platinum(2+)
CID 176782344
CID 160693641
CID 160693641
10-[3-[3-(2,4-ditert-butyl-6-methylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;platinum
CID 176782494
palladium(2+);12-pyridin-2-yl-10-[3-[4-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide
CID 162483021
10-[3-(3,4-diphenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;platinum(2+)
CID 176783442
platinum;12-pyridin-2-yl-10-[3-[3-(2,4,6-trimethylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-11H-[1]benzothiolo[3,2-a]carbazol-11-ide
CID 176783160
10-[3-[4-phenyl-3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-12-pyridin-2-yl-11H-[1]benzothiolo[3,2-a]carbazol-11-ide;platinum(2+)
CID 176783928
CID 165375144
CID 165375144
CID 164704085
CID 164704085
CID 165374962
CID 165374962
CID 160838183
CID 160838183
CID 159267154
CID 159267154

Frequently Asked Questions

What is the IUPAC name of CID 176782652?
The IUPAC name of CID 176782652 (CID 176782652) is not available.
What is the SMILES notation for CID 176782652?
The canonical SMILES for CID 176782652 is CC(C)(C)c1cc2c3c(c1)c1cccnc1n3-c1[c-]c(Oc3[c-]c4c(cc3)c3ccc5sc6ccccc6c5c3n4-c3ccccn3)ccc1C2(C)C.[Pt+2].
What is the InChIKey of CID 176782652?
The InChIKey is VGWHWTQZWRWOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H34N4OS.Pt/c1-46(2,3)27-23-34-32-12-10-22-49-45(32)51-38-26-29(16-19-35(38)47(4,5)36(24-27)43(34)51)52-28-15-17-30-31-18-20-40-42(33-11-6-7-13-39(33)53-40)44(31)50(37(30)25-28)41-14-8-9-21-48-41;/h6-24H,1-5H3;/q-2;+2.
What are the key properties of CID 176782652?
CID 176782652 has a molecular weight of 897.96 g/mol, XLogP of 12.37, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176782652 is sourced from PubChem (CID 176782652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).