2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum

C28H25N3O2Pt — CID 168730603

IUPAC2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2ccccc2O)nc(-[n+]2[c-]n(-c3ccccc3O)c3ccccc32)c1.[Pt]
InChIInChI=1S/C28H25N3O2.Pt/c1-28(2,3)19-16-21(20-10-4-8-14-25(20)32)29-27(17-19)31-18-30(22-11-5-6-12-23(22)31)24-13-7-9-15-26(24)33;/h4-17,32-33H,1-3H3;
InChIKeyPNTWCGIXOVCMPR-UHFFFAOYSA-N
MW630.61 g/mol
LogP5.48
Rot. Bonds3

About 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum

2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum (PubChem CID 168730603) has the molecular formula C28H25N3O2Pt and a molecular weight of 630.61 g/mol. Its IUPAC name is 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum.

Molecular Properties

Compound Name2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum
PubChem CID168730603
Molecular FormulaC28H25N3O2Pt
Molecular Weight630.61 g/mol
Exact Mass630.16
IUPAC Name2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum
SMILESCC(C)(C)c1cc(-c2ccccc2O)nc(-[n+]2[c-]n(-c3ccccc3O)c3ccccc32)c1.[Pt]
InChIInChI=1S/C28H25N3O2.Pt/c1-28(2,3)19-16-21(20-10-4-8-14-25(20)32)29-27(17-19)31-18-30(22-11-5-6-12-23(22)31)24-13-7-9-15-26(24)33;/h4-17,32-33H,1-3H3;
InChIKeyPNTWCGIXOVCMPR-UHFFFAOYSA-N
XLogP5.48
TPSA62.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.61
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]-2-pyridinyl]dibenzofuran-1-ol
CID 168730592
2-[3-[6-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)-2-pyridinyl]phenyl]phenol
CID 168730622
2,4-ditert-butyl-6-[3-[2-[3-(4-tert-butyl-2-pyridinyl)-2H-pyrrolo[3,2-b]pyridin-2-id-1-yl]phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)
CID 168721362
2-[3-(6-indolo[2,3-b]indol-6-id-5-yl-2-pyridinyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenol;platinum(2+)
CID 168721386
10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
CID 165164158
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2-pyrrolidin-1-ylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2-pyrrolidin-1-ylphenyl)-2H-benzimidazol-1-ium-2-ide
CID 165155071
2-[3-[[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]methyl]-2H-benzimidazol-1-ium-2-id-1-yl]-4-trimethylsilylphenol
CID 176796271
10-[3-[3-(4-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum
CID 165164157
2-[6-[3-[3-(2-phenylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]-2-pyridinyl]phenol;platinum(2+)
CID 168730623
1-[3-tert-butyl-5-[[2-[4-[3-tert-butyl-5-[3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-2-pyridinyl]-4-pyridinyl]oxy]phenyl]-3-(2,6-dimethyl-4-pyridinyl)-2H-benzimidazol-1-ium-2-ide
CID 165155069
2-[4-tert-butyl-6-(3-pyridin-2-ylbenzene-2-id-1-yl)-2-pyridinyl]phenol;nickel
CID 153499003
2-[3,4-diphenyl-9-[3-(3-phenyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]imidazo[4,5-b][1,4]benzazaborinin-2-yl]phenol;platinum(2+)
CID 164729115

Frequently Asked Questions

What is the IUPAC name of 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum?
The IUPAC name of 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum (CID 168730603) is 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum.
What is the SMILES notation for 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum?
The canonical SMILES for 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum is CC(C)(C)c1cc(-c2ccccc2O)nc(-[n+]2[c-]n(-c3ccccc3O)c3ccccc32)c1.[Pt].
What is the InChIKey of 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum?
The InChIKey is PNTWCGIXOVCMPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O2.Pt/c1-28(2,3)19-16-21(20-10-4-8-14-25(20)32)29-27(17-19)31-18-30(22-11-5-6-12-23(22)31)24-13-7-9-15-26(24)33;/h4-17,32-33H,1-3H3;.
What are the key properties of 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum?
2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum has a molecular weight of 630.61 g/mol, XLogP of 5.48, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-tert-butyl-6-[3-(2-hydroxyphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]-2-pyridinyl]phenol;platinum is sourced from PubChem (CID 168730603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).