[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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum

C72H56BN5OPt — CID 177090462

About [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum

[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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 177090462) has the molecular formula C72H56BN5OPt and a molecular weight of 1221.21 g/mol. Its IUPAC name is [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 177090462
• Molecular Formula: C72H56BN5OPt
• Molecular Weight: 1221.21 g/mol
• Exact Mass: 1220.47
• IUPAC Name: [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum
• SMILES: [2H]C([2H])([2H])c1cccc(-c2cc(C([2H])([2H])C(C)C)cc(-c3ccc(-c4ccccc4)cc3)c2-n2c(=[Pt])n(-c3cccc(Oc4nc(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)cc(C([2H])([2H])[2H])c4-c4ccccc4)c3)c3ccccc32)c1
• InChI: InChI=1S/C72H56BN5O.Pt/c1-48(2)41-51-44-61(54-39-37-53(38-40-54)52-22-7-5-8-23-52)71(62(45-51)56-26-19-21-49(3)42-56)76-47-75(65-33-15-16-34-66(65)76)57-27-20-28-58(46-57)79-72-70(55-24-9-6-10-25-55)50(4)43-69(74-72)78-68-36-18-17-35-67(68)77-64-32-14-12-30-60(64)59-29-11-13-31-63(59)73(77)78;/h5-40,42-46,48H,41H2,1-4H3;/i3D3,4D3,41D2
• InChIKey: XBCIFCBIOSMQIO-UGPDOMHSSA-N
• XLogP: 17.84
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1221.21
LogP ≤ 5	17.84
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 [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum (CID 177090462) is [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum is [2H]C([2H])([2H])c1cccc(-c2cc(C([2H])([2H])C(C)C)cc(-c3ccc(-c4ccccc4)cc3)c2-n2c(=[Pt])n(-c3cccc(Oc4nc(N5B6c7ccccc7-c7ccccc7N6c6ccccc65)cc(C([2H])([2H])[2H])c4-c4ccccc4)c3)c3ccccc32)c1.

What is the InChIKey of [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is XBCIFCBIOSMQIO-UGPDOMHSSA-N. The full InChI is InChI=1S/C72H56BN5O.Pt/c1-48(2)41-51-44-61(54-39-37-53(38-40-54)52-22-7-5-8-23-52)71(62(45-51)56-26-19-21-49(3)42-56)76-47-75(65-33-15-16-34-66(65)76)57-27-20-28-58(46-57)79-72-70(55-24-9-6-10-25-55)50(4)43-69(74-72)78-68-36-18-17-35-67(68)77-64-32-14-12-30-60(64)59-29-11-13-31-63(59)73(77)78;/h5-40,42-46,48H,41H2,1-4H3;/i3D3,4D3,41D2;.

What are the key properties of [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum?

[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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1221.21 g/mol, XLogP of 17.84, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [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-[4-(1,1-dideuterio-2-methylpropyl)-2-(4-phenylphenyl)-6-[3-(trideuteriomethyl)phenyl]phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 177090462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).