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

C42H40N4OPt — CID 153440718

About 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)

6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153440718) has the molecular formula C42H40N4OPt and a molecular weight of 811.89 g/mol. Its IUPAC name is 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153440718
• Molecular Formula: C42H40N4OPt
• Molecular Weight: 811.89 g/mol
• Exact Mass: 811.29
• IUPAC Name: 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCc1ccc2c(c1)c1ccc(Oc3[c-]c(-n4nc(C)c(-c5ccccc5)c4C)ccc3)[c-]c1n2-c1cc(CC(C)C)ccn1.[Pt+2]
• InChI: InChI=1S/C42H40N4O.Pt/c1-6-7-12-31-17-20-39-38(24-31)37-19-18-36(27-40(37)45(39)41-25-32(21-22-43-41)23-28(2)3)47-35-16-11-15-34(26-35)46-30(5)42(29(4)44-46)33-13-9-8-10-14-33;/h8-11,13-22,24-25,28H,6-7,12,23H2,1-5H3;/q-2;+2
• InChIKey: DJIPQOKMRYMWIP-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.89
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) (CID 153440718) is 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+).

What is the SMILES notation for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

The canonical SMILES for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) is CCCCc1ccc2c(c1)c1ccc(Oc3[c-]c(-n4nc(C)c(-c5ccccc5)c4C)ccc3)[c-]c1n2-c1cc(CC(C)C)ccn1.[Pt+2].

What is the InChIKey of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

The InChIKey is DJIPQOKMRYMWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N4O.Pt/c1-6-7-12-31-17-20-39-38(24-31)37-19-18-36(27-40(37)45(39)41-25-32(21-22-43-41)23-28(2)3)47-35-16-11-15-34(26-35)46-30(5)42(29(4)44-46)33-13-9-8-10-14-33;/h8-11,13-22,24-25,28H,6-7,12,23H2,1-5H3;/q-2;+2.

What are the key properties of 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+)?

6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 811.89 g/mol, XLogP of 10.58, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-butyl-2-[3-(3,5-dimethyl-4-phenylpyrazol-1-yl)benzene-2-id-1-yl]oxy-9-[4-(2-methylpropyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153440718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).