CID 155650233

C49H27N6O3Pt-3 — CID 155650233

IUPAC—
SMILES[Pt].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)cc2c(oc3c2ccc2c4ccccc4oc23)c1Oc1[c-]c2c(cc1)n1c3ccccc3nc1n2-c1ccccn1
InChIInChI=1S/C49H27N6O3.Pt/c1-2-12-30(13-3-1)52-29-53(40-18-8-7-17-39(40)52)31-26-36-35-23-22-34-33-14-4-9-19-43(33)57-47(34)48(35)58-46(36)44(27-31)56-32-21-24-41-42(28-32)55(45-20-10-11-25-50-45)49-51-37-15-5-6-16-38(37)54(41)49;/h1-26,29H;/q-3;
InChIKeyYGYQHPWELOQQSG-UHFFFAOYSA-N
MW942.87 g/mol
LogP12.42
Rot. Bonds5

About CID 155650233

CID 155650233 (PubChem CID 155650233) has the molecular formula C49H27N6O3Pt-3 and a molecular weight of 942.87 g/mol.

Molecular Properties

Compound NameCID 155650233
PubChem CID155650233
Molecular FormulaC49H27N6O3Pt-3
Molecular Weight942.87 g/mol
Exact Mass942.18
IUPAC Name—
SMILES[Pt].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)cc2c(oc3c2ccc2c4ccccc4oc23)c1Oc1[c-]c2c(cc1)n1c3ccccc3nc1n2-c1ccccn1
InChIInChI=1S/C49H27N6O3.Pt/c1-2-12-30(13-3-1)52-29-53(40-18-8-7-17-39(40)52)31-26-36-35-23-22-34-33-14-4-9-19-43(33)57-47(34)48(35)58-46(36)44(27-31)56-32-21-24-41-42(28-32)55(45-20-10-11-25-50-45)49-51-37-15-5-6-16-38(37)54(41)49;/h1-26,29H;/q-3;
InChIKeyYGYQHPWELOQQSG-UHFFFAOYSA-N
XLogP12.42
TPSA77.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500942.87
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

CID 160841188
CID 160841188
9-(4-tert-butyl-2-pyridinyl)-2-[[2-(3-phenyl-2H-benzimidazol-2-id-1-yl)-3H-dibenzofuran-3-id-4-yl]oxy]-1H-carbazol-1-ide;platinum
CID 162445660
2-[[5,10-bis(2,6-dimethylphenyl)-3-(3-phenyl-2H-benzimidazol-2-id-1-yl)-2H-boranthren-2-id-1-yl]oxy]-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 153276298
9-(4-tert-butyl-2-pyridinyl)-2-[[2-[1-(2,6-dimethylphenyl)benzimidazol-2-yl]-3H-dibenzofuran-3-id-4-yl]oxy]-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[[3-[2-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]-2H-dibenzofuran-2-id-1-yl]oxy]-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[[2-(3-methyl-2H-benzimidazol-2-id-1-yl)-3H-dibenzofuran-3-id-4-yl]oxy]-1H-carbazol-1-ide;9-(4-tert-butyl-2-pyridinyl)-2-[[2-(3-phenyl-2H-benzimidazol-2-id-1-yl)-3H-dibenzofuran-3-id-4-yl]oxy]-1H-carbazol-1-ide;platinum;bis(platinum(2+))
CID 161319639
9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-[2-(2,3,4,5,6-pentadeuteriophenyl)-6-(2,3,4,5-tetradeuteriophenyl)phenyl]-2H-benzimidazol-2-id-1-yl]-3H-dibenzofuran-3-id-4-yl]oxy]-1H-carbazol-1-ide;platinum
CID 164788651
9-(4-tert-butyl-2-pyridinyl)-2-[[4-(3-phenyl-2H-benzimidazol-2-id-1-yl)-3H-dibenzofuran-3-id-2-yl]oxy]-1H-carbazol-1-ide;platinum
CID 162445656
2-[3-[5-tert-butyl-3-(3-tert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-6-phenyl-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]-3H-dibenzofuran-3-id-4-yl]oxy]-1H-carbazol-1-ide;platinum
CID 163993625
2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-6-id-1-yl]oxy-6-methyl-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 155636163
5-(4-tert-butyl-2-pyridinyl)-7-methyl-3-[[2-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]-3H-dibenzofuran-3-id-4-yl]oxy]-4H-benzimidazolo[1,2-a]benzimidazol-4-ide;platinum
CID 154595060
2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 171610714
platinum;triphenyl-[2-[2-[3-(3-phenyl-2H-benzimidazol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]silane
CID 177105195
2-[2-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-5-phenyl-2-pyridinyl]-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]-3H-dibenzofuran-3-id-4-yl]oxy]-1H-carbazol-1-ide;9-[4-[4-tert-butyl-2-methyl-6-(trideuteriomethyl)phenyl]-2-pyridinyl]-2-[3-[3-[2-methyl-4,6-bis(trideuteriomethyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 163454731

Frequently Asked Questions

What is the IUPAC name of CID 155650233?
The IUPAC name of CID 155650233 (CID 155650233) is not available.
What is the SMILES notation for CID 155650233?
The canonical SMILES for CID 155650233 is [Pt].[c-]1c(N2[CH-]N(c3ccccc3)c3ccccc32)cc2c(oc3c2ccc2c4ccccc4oc23)c1Oc1[c-]c2c(cc1)n1c3ccccc3nc1n2-c1ccccn1.
What is the InChIKey of CID 155650233?
The InChIKey is YGYQHPWELOQQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N6O3.Pt/c1-2-12-30(13-3-1)52-29-53(40-18-8-7-17-39(40)52)31-26-36-35-23-22-34-33-14-4-9-19-43(33)57-47(34)48(35)58-46(36)44(27-31)56-32-21-24-41-42(28-32)55(45-20-10-11-25-50-45)49-51-37-15-5-6-16-38(37)54(41)49;/h1-26,29H;/q-3;.
What are the key properties of CID 155650233?
CID 155650233 has a molecular weight of 942.87 g/mol, XLogP of 12.42, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155650233 is sourced from PubChem (CID 155650233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).