2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

C45H46N4OPt — CID 153413014

About 2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)

2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (PubChem CID 153413014) has the molecular formula C45H46N4OPt and a molecular weight of 853.97 g/mol. Its IUPAC name is 2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

Molecular Properties

• Compound Name: 2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• PubChem CID: 153413014
• Molecular Formula: C45H46N4OPt
• Molecular Weight: 853.97 g/mol
• Exact Mass: 853.33
• IUPAC Name: 2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)
• SMILES: CCCCc1cccc(CCCC)c1-c1cnn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)cc(C(C)(C)C)c2)c1.[Pt+2]
• InChI: InChI=1S/C45H46N4O.Pt/c1-7-9-14-32-16-13-17-33(15-10-8-2)44(32)34-29-47-48(30-34)36-25-35(45(4,5)6)26-38(27-36)50-37-20-21-40-39-18-11-12-19-41(39)49(42(40)28-37)43-24-31(3)22-23-46-43;/h11-13,16-26,29-30H,7-10,14-15H2,1-6H3;/q-2;+2
• InChIKey: WJEJVDWGXLKRAB-UHFFFAOYSA-N
• XLogP: 11.71
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.97
LogP ≤ 5	11.71
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 2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+)?

The IUPAC name of 2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) (CID 153413014) is 2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+).

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

The canonical SMILES for 2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is CCCCc1cccc(CCCC)c1-c1cnn(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccccc3n4-c3cc(C)ccn3)cc(C(C)(C)C)c2)c1.[Pt+2].

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

The InChIKey is WJEJVDWGXLKRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N4O.Pt/c1-7-9-14-32-16-13-17-33(15-10-8-2)44(32)34-29-47-48(30-34)36-25-35(45(4,5)6)26-38(27-36)50-37-20-21-40-39-18-11-12-19-41(39)49(42(40)28-37)43-24-31(3)22-23-46-43;/h11-13,16-26,29-30H,7-10,14-15H2,1-6H3;/q-2;+2.

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

2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) has a molecular weight of 853.97 g/mol, XLogP of 11.71, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-tert-butyl-5-[4-(2,6-dibutylphenyl)pyrazol-1-yl]benzene-6-id-1-yl]oxy-9-(4-methyl-2-pyridinyl)-1H-carbazol-1-ide;platinum(2+) is sourced from PubChem (CID 153413014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).