[4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum

C75H62BN5OPt — CID 177090217

About [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum

[4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090217) has the molecular formula C75H62BN5OPt and a molecular weight of 1262.29 g/mol. Its IUPAC name is [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090217
• Molecular Formula: C75H62BN5OPt
• Molecular Weight: 1262.29 g/mol
• Exact Mass: 1261.51
• IUPAC Name: [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])n(-c1cccc(Oc3nc(N4B5c6ccccc6-c6ccccc6N5c5ccccc54)cc(C([2H])([2H])[2H])c3-c3ccccc3)c1)c(=[Pt])n2-c1c(-c2ccc(-c3ccccc3)cc2)cccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1
• InChI: InChI=1S/C75H62BN5O.Pt/c1-50-44-70(81-69-39-21-20-38-68(69)80-65-35-17-15-31-63(65)62-30-14-16-34-64(62)76(80)81)77-73(71(50)54-26-12-9-13-27-54)82-59-29-22-28-58(48-59)78-49-79(67-37-19-18-36-66(67)78)72-60(53-42-40-52(41-43-53)51-24-10-8-11-25-51)32-23-33-61(72)55-45-56(74(2,3)4)47-57(46-55)75(5,6)7;/h8-48H,1-7H3;/i1D3,18D,19D,36D,37D
• InChIKey: WWDLREZSKGYIPN-JCVVPFLNSA-N
• XLogP: 18.92
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1262.29
LogP ≤ 5	18.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum (CID 177090217) is [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c2c(c1[2H])n(-c1cccc(Oc3nc(N4B5c6ccccc6-c6ccccc6N5c5ccccc54)cc(C([2H])([2H])[2H])c3-c3ccccc3)c1)c(=[Pt])n2-c1c(-c2ccc(-c3ccccc3)cc2)cccc1-c1cc(C(C)(C)C)cc(C(C)(C)C)c1.

What is the InChIKey of [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is WWDLREZSKGYIPN-JCVVPFLNSA-N. The full InChI is InChI=1S/C75H62BN5O.Pt/c1-50-44-70(81-69-39-21-20-38-68(69)80-65-35-17-15-31-63(65)62-30-14-16-34-64(62)76(80)81)77-73(71(50)54-26-12-9-13-27-54)82-59-29-22-28-58(48-59)78-49-79(67-37-19-18-36-66(67)78)72-60(53-42-40-52(41-43-53)51-24-10-8-11-25-51)32-23-33-61(72)55-45-56(74(2,3)4)47-57(46-55)75(5,6)7;/h8-48H,1-7H3;/i1D3,18D,19D,36D,37D;.

What are the key properties of [4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum?

[4,5,6,7-tetradeuterio-1-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1262.29 g/mol, XLogP of 18.92, 10 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-[3-[[6-(14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaen-21-yl)-3-phenyl-4-(trideuteriomethyl)-2-pyridinyl]oxy]phenyl]-3-[2-(3,5-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).