3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum

C55H45N4OPt- — CID 162465372

About 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum

3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum (PubChem CID 162465372) has the molecular formula C55H45N4OPt- and a molecular weight of 973.07 g/mol. Its IUPAC name is 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum.

Molecular Properties

• Compound Name: 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum
• PubChem CID: 162465372
• Molecular Formula: C55H45N4OPt-
• Molecular Weight: 973.07 g/mol
• Exact Mass: 972.32
• IUPAC Name: 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum
• SMILES: CC(C)c1cccc(C(C)C)c1-c1ccnc(-n2c3[c-]c(C4(c5[c-]c(N6[OH+]N(C)c7ccccc76)ccc5)c5ccccc5-c5ccccc54)ccc3c3ccccc32)c1.[Pt]
• InChI: InChI=1S/C55H44N4O.Pt/c1-35(2)41-21-15-22-42(36(3)4)54(41)37-30-31-56-53(32-37)58-49-25-11-8-20-45(49)46-29-28-39(34-52(46)58)55(47-23-9-6-18-43(47)44-19-7-10-24-48(44)55)38-16-14-17-40(33-38)59-51-27-13-12-26-50(51)57(5)60-59;/h6-32,35-36H,1-5H3;/q-2;/p+1
• InChIKey: QEPMFYLDHMAPKJ-UHFFFAOYSA-O
• XLogP: 13.48
• TPSA: 37.10 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.07
LogP ≤ 5	13.48
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-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum?

The IUPAC name of 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum (CID 162465372) is 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum.

What is the SMILES notation for 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum?

The canonical SMILES for 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum is CC(C)c1cccc(C(C)C)c1-c1ccnc(-n2c3[c-]c(C4(c5[c-]c(N6[OH+]N(C)c7ccccc76)ccc5)c5ccccc5-c5ccccc54)ccc3c3ccccc32)c1.[Pt].

What is the InChIKey of 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum?

The InChIKey is QEPMFYLDHMAPKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C55H44N4O.Pt/c1-35(2)41-21-15-22-42(36(3)4)54(41)37-30-31-56-53(32-37)58-49-25-11-8-20-45(49)46-29-28-39(34-52(46)58)55(47-23-9-6-18-43(47)44-19-7-10-24-48(44)55)38-16-14-17-40(33-38)59-51-27-13-12-26-50(51)57(5)60-59;/h6-32,35-36H,1-5H3;/q-2;/p+1.

What are the key properties of 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum?

3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum has a molecular weight of 973.07 g/mol, XLogP of 13.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[9-[9-[4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]-1H-carbazol-1-id-2-yl]fluoren-9-yl]benzene-2-id-1-yl]-1-methyl-2,1,3-benzoxadiazol-2-ium;platinum is sourced from PubChem (CID 162465372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).