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

C49H41N4OPt- — CID 162465485

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

3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum (PubChem CID 162465485) has the molecular formula C49H41N4OPt- and a molecular weight of 896.97 g/mol. Its IUPAC name is 3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
• PubChem CID: 162465485
• Molecular Formula: C49H41N4OPt-
• Molecular Weight: 896.97 g/mol
• Exact Mass: 896.29
• IUPAC Name: 3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum
• SMILES: CC(C)c1ccnc(-n2c3[c-]c(C4(c5[c-]c(N6[OH+]N(C(C)(C)C)c7ccccc76)ccc5)c5ccccc5-c5ccccc54)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C49H40N4O.Pt/c1-32(2)33-27-28-50-47(29-33)51-43-22-11-8-19-39(43)40-26-25-35(31-46(40)51)49(41-20-9-6-17-37(41)38-18-7-10-21-42(38)49)34-15-14-16-36(30-34)52-44-23-12-13-24-45(44)53(54-52)48(3,4)5;/h6-29,32H,1-5H3;/q-2;/p+1
• InChIKey: HGOMGRZTBFAXSM-UHFFFAOYSA-O
• XLogP: 11.86
• TPSA: 37.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	896.97
LogP ≤ 5	11.86
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 3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum?

The IUPAC name of 3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum (CID 162465485) is 3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum.

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

The canonical SMILES for 3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum is CC(C)c1ccnc(-n2c3[c-]c(C4(c5[c-]c(N6[OH+]N(C(C)(C)C)c7ccccc76)ccc5)c5ccccc5-c5ccccc54)ccc3c3ccccc32)c1.[Pt].

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

The InChIKey is HGOMGRZTBFAXSM-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H40N4O.Pt/c1-32(2)33-27-28-50-47(29-33)51-43-22-11-8-19-39(43)40-26-25-35(31-46(40)51)49(41-20-9-6-17-37(41)38-18-7-10-21-42(38)49)34-15-14-16-36(30-34)52-44-23-12-13-24-45(44)53(54-52)48(3,4)5;/h6-29,32H,1-5H3;/q-2;/p+1.

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

3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum has a molecular weight of 896.97 g/mol, XLogP of 11.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[3-[9-[9-(4-propan-2-yl-2-pyridinyl)-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-2,1,3-benzoxadiazol-2-ium;platinum is sourced from PubChem (CID 162465485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).