[4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum

C66H60BN5OPt-2 — CID 177089972

About [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum

[4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (PubChem CID 177089972) has the molecular formula C66H60BN5OPt-2 and a molecular weight of 1149.15 g/mol. Its IUPAC name is [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177089972
• Molecular Formula: C66H60BN5OPt-2
• Molecular Weight: 1149.15 g/mol
• Exact Mass: 1148.48
• IUPAC Name: [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])n(-c1[c-]c(Oc3cccc(N4B(c5ccccc5)N(c5ccccc5)c5ccc[c-]c54)n3)ccc1)c(=[Pt])n2-c1c(-c2ccccc2)cc(CC(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C66H60BN5O.Pt/c1-46(2)38-47-39-56(48-24-12-9-13-25-48)64(57(40-47)49-41-50(65(3,4)5)43-51(42-49)66(6,7)8)70-45-69(58-32-18-19-33-59(58)70)54-30-22-31-55(44-54)73-63-37-23-36-62(68-63)72-61-35-21-20-34-60(61)71(53-28-16-11-17-29-53)67(72)52-26-14-10-15-27-52;/h9-34,36-37,39-43,46H,38H2,1-8H3;/q-2;/i18D,19D,32D,33D
• InChIKey: URPWPHXLDGDERM-XWFGTKJTSA-N
• XLogP: 16.10
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1149.15
LogP ≤ 5	16.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum (CID 177089972) is [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c2c(c1[2H])n(-c1[c-]c(Oc3cccc(N4B(c5ccccc5)N(c5ccccc5)c5ccc[c-]c54)n3)ccc1)c(=[Pt])n2-c1c(-c2ccccc2)cc(CC(C)C)cc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

The InChIKey is URPWPHXLDGDERM-XWFGTKJTSA-N. The full InChI is InChI=1S/C66H60BN5O.Pt/c1-46(2)38-47-39-56(48-24-12-9-13-25-48)64(57(40-47)49-41-50(65(3,4)5)43-51(42-49)66(6,7)8)70-45-69(58-32-18-19-33-59(58)70)54-30-22-31-55(44-54)73-63-37-23-36-62(68-63)72-61-35-21-20-34-60(61)71(53-28-16-11-17-29-53)67(72)52-26-14-10-15-27-52;/h9-34,36-37,39-43,46H,38H2,1-8H3;/q-2;/i18D,19D,32D,33D;.

What are the key properties of [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum?

[4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum has a molecular weight of 1149.15 g/mol, XLogP of 16.10, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4,5,6,7-tetradeuterio-1-[2-(3,5-ditert-butylphenyl)-4-(2-methylpropyl)-6-phenylphenyl]-3-[3-[[6-(1,2-diphenyl-4H-1,3,2-benzodiazaborol-4-id-3-yl)-2-pyridinyl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177089972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).