3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)

C28H18N4OPt — CID 58704391

IUPAC3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)
SMILES[Pt+2].[c-]1c(-c2noc3ccccc23)cccc1N(c1[c-]c(-n2cccn2)ccc1)c1ccccc1
InChIInChI=1S/C28H18N4O.Pt/c1-2-10-22(11-3-1)32(25-14-7-12-23(20-25)31-18-8-17-29-31)24-13-6-9-21(19-24)28-26-15-4-5-16-27(26)33-30-28;/h1-18H;/q-2;+2
InChIKeyJUALWBXXRNLZHC-UHFFFAOYSA-N
MW621.56 g/mol
LogP6.75
Rot. Bonds5

About 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)

3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+) (PubChem CID 58704391) has the molecular formula C28H18N4OPt and a molecular weight of 621.56 g/mol. Its IUPAC name is 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+).

Molecular Properties

Compound Name3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)
PubChem CID58704391
Molecular FormulaC28H18N4OPt
Molecular Weight621.56 g/mol
Exact Mass621.11
IUPAC Name3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)
SMILES[Pt+2].[c-]1c(-c2noc3ccccc23)cccc1N(c1[c-]c(-n2cccn2)ccc1)c1ccccc1
InChIInChI=1S/C28H18N4O.Pt/c1-2-10-22(11-3-1)32(25-14-7-12-23(20-25)31-18-8-17-29-31)24-13-6-9-21(19-24)28-26-15-4-5-16-27(26)33-30-28;/h1-18H;/q-2;+2
InChIKeyJUALWBXXRNLZHC-UHFFFAOYSA-N
XLogP6.75
TPSA47.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-3-(1-(6-(1-methyl-1 H-pyrazol-4-yl)pyridazin-3-yl)piperidin-4-yl)benzo[d]isoxazole
CID 71585294
6-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-1-methyl-6,7-dihydro-5H-indazol-4-one
CID 44441219
3-[1-[6-(1-Ethylpyrazol-4-yl)pyridazin-3-yl]piperidin-4-yl]-5-fluoro-1,2-benzoxazole
CID 117741493
US10745401, Example 30
CID 146343555
US10745401, Example 43
CID 146343567
US10745401, Example 96
CID 146343520
US10745401, Example 17
CID 146343546
US10745401, Example 159
CID 146343686
US10745401, Example 156
CID 146343701
US10745401, Example 161
CID 146343829
US10745401, Example 48
CID 146344034
US10745401, Example 76
CID 146344044

Frequently Asked Questions

What is the IUPAC name of 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)?
The IUPAC name of 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+) (CID 58704391) is 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+).
What is the SMILES notation for 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)?
The canonical SMILES for 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+) is [Pt+2].[c-]1c(-c2noc3ccccc23)cccc1N(c1[c-]c(-n2cccn2)ccc1)c1ccccc1.
What is the InChIKey of 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)?
The InChIKey is JUALWBXXRNLZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18N4O.Pt/c1-2-10-22(11-3-1)32(25-14-7-12-23(20-25)31-18-8-17-29-31)24-13-6-9-21(19-24)28-26-15-4-5-16-27(26)33-30-28;/h1-18H;/q-2;+2.
What are the key properties of 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+)?
3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+) has a molecular weight of 621.56 g/mol, XLogP of 6.75, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2-benzoxazol-3-yl)-N-phenyl-N-(3-pyrazol-1-ylbenzene-2-id-1-yl)benzene-2-id-1-amine;platinum(2+) is sourced from PubChem (CID 58704391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).