1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum

C42H37N4OPt- — CID 162465330

About 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum

1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum (PubChem CID 162465330) has the molecular formula C42H37N4OPt- and a molecular weight of 808.86 g/mol. Its IUPAC name is 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum.

Molecular Properties

• Compound Name: 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum
• PubChem CID: 162465330
• Molecular Formula: C42H37N4OPt-
• Molecular Weight: 808.86 g/mol
• Exact Mass: 808.26
• IUPAC Name: 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum
• SMILES: Cc1ccccc1-c1ccnc(-n2c3[c-]c(C(C)(C)c4[c-]c(N5[OH+]N(C(C)C)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C42H36N4O.Pt/c1-28(2)45-38-19-10-11-20-39(38)46(47-45)33-15-12-14-31(26-33)42(4,5)32-21-22-36-35-17-8-9-18-37(35)44(40(36)27-32)41-25-30(23-24-43-41)34-16-7-6-13-29(34)3;/h6-25,28H,1-5H3;/q-2;/p+1
• InChIKey: JGYDMFMYJJGYEI-UHFFFAOYSA-O
• XLogP: 10.28
• TPSA: 37.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	808.86
LogP ≤ 5	10.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum?

The IUPAC name of 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum (CID 162465330) is 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum.

What is the SMILES notation for 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum?

The canonical SMILES for 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum is Cc1ccccc1-c1ccnc(-n2c3[c-]c(C(C)(C)c4[c-]c(N5[OH+]N(C(C)C)c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt].

What is the InChIKey of 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum?

The InChIKey is JGYDMFMYJJGYEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C42H36N4O.Pt/c1-28(2)45-38-19-10-11-20-39(38)46(47-45)33-15-12-14-31(26-33)42(4,5)32-21-22-36-35-17-8-9-18-37(35)44(40(36)27-32)41-25-30(23-24-43-41)34-16-7-6-13-29(34)3;/h6-25,28H,1-5H3;/q-2;/p+1.

What are the key properties of 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum?

1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum has a molecular weight of 808.86 g/mol, XLogP of 10.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-[9-[4-(2-methylphenyl)-2-pyridinyl]-1H-carbazol-1-id-2-yl]propan-2-yl]benzene-2-id-1-yl]-3-propan-2-yl-2,1,3-benzoxadiazol-2-ium;platinum is sourced from PubChem (CID 162465330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).