9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)

C32H28N4OPt — CID 140676408

IUPAC9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
SMILESCc1cc(C)n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)n1.[Pt+2]
InChIInChI=1S/C32H28N4O.Pt/c1-21-17-22(2)36(34-21)24-9-8-10-25(19-24)37-26-13-14-28-27-11-6-7-12-29(27)35(30(28)20-26)31-18-23(15-16-33-31)32(3,4)5;/h6-18H,1-5H3;/q-2;+2
InChIKeyPRUNQXVOUSPMAG-UHFFFAOYSA-N
MW679.68 g/mol
LogP7.67
Rot. Bonds4

About 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)

9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) (PubChem CID 140676408) has the molecular formula C32H28N4OPt and a molecular weight of 679.68 g/mol. Its IUPAC name is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

Compound Name9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
PubChem CID140676408
Molecular FormulaC32H28N4OPt
Molecular Weight679.68 g/mol
Exact Mass679.19
IUPAC Name9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
SMILESCc1cc(C)n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)n1.[Pt+2]
InChIInChI=1S/C32H28N4O.Pt/c1-21-17-22(2)36(34-21)24-9-8-10-25(19-24)37-26-13-14-28-27-11-6-7-12-29(27)35(30(28)20-26)31-18-23(15-16-33-31)32(3,4)5;/h6-18H,1-5H3;/q-2;+2
InChIKeyPRUNQXVOUSPMAG-UHFFFAOYSA-N
XLogP7.67
TPSA44.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.68
LogP ≤ 57.67
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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Frequently Asked Questions

What is the IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?
The IUPAC name of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) (CID 140676408) is 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+).
What is the SMILES notation for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?
The canonical SMILES for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) is Cc1cc(C)n(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C(C)(C)C)ccn3)ccc2)n1.[Pt+2].
What is the InChIKey of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?
The InChIKey is PRUNQXVOUSPMAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N4O.Pt/c1-21-17-22(2)36(34-21)24-9-8-10-25(19-24)37-26-13-14-28-27-11-6-7-12-29(27)35(30(28)20-26)31-18-23(15-16-33-31)32(3,4)5;/h6-18H,1-5H3;/q-2;+2.
What are the key properties of 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)?
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 679.68 g/mol, XLogP of 7.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4-tert-butyl-2-pyridinyl)-2-[3-(3,5-dimethylpyrazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 140676408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).