[1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

C81H67N5OPt — CID 168796849

About [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum

[1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (PubChem CID 168796849) has the molecular formula C81H67N5OPt and a molecular weight of 1326.57 g/mol. Its IUPAC name is [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• PubChem CID: 168796849
• Molecular Formula: C81H67N5OPt
• Molecular Weight: 1326.57 g/mol
• Exact Mass: 1325.53
• IUPAC Name: [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
• SMILES: [2H]c1c([2H])c([2H])c(-c2cnc(N3c4ccc(C(C)(C)C)cc4-c4ccccc4N(c4ccccc4)c4ccccc4-c4cc(C(C)(C)C)c(Oc5cccc(-n6c(=[Pt])n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)c5)cc43)cc2C)c([2H])c1[2H]
• InChI: InChI=1S/C81H67N5O.Pt/c1-55-48-78(82-53-69(55)58-32-16-10-17-33-58)86-73-47-46-59(80(2,3)4)49-67(73)65-38-20-22-42-71(65)85(60-34-18-11-19-35-60)72-43-23-21-39-66(72)68-51-70(81(5,6)7)77(52-76(68)86)87-62-37-26-36-61(50-62)83-54-84(75-45-25-24-44-74(75)83)79-63(56-28-12-8-13-29-56)40-27-41-64(79)57-30-14-9-15-31-57;/h8-53H,1-7H3;/i10D,16D,17D,32D,33D
• InChIKey: IAYZNKUKIZQIQF-HELRMPGJSA-N
• XLogP: 22.18
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1326.57
LogP ≤ 5	22.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum (CID 168796849) is [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is [2H]c1c([2H])c([2H])c(-c2cnc(N3c4ccc(C(C)(C)C)cc4-c4ccccc4N(c4ccccc4)c4ccccc4-c4cc(C(C)(C)C)c(Oc5cccc(-n6c(=[Pt])n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)c5)cc43)cc2C)c([2H])c1[2H].

What is the InChIKey of [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

The InChIKey is IAYZNKUKIZQIQF-HELRMPGJSA-N. The full InChI is InChI=1S/C81H67N5O.Pt/c1-55-48-78(82-53-69(55)58-32-16-10-17-33-58)86-73-47-46-59(80(2,3)4)49-67(73)65-38-20-22-42-71(65)85(60-34-18-11-19-35-60)72-43-23-21-39-66(72)68-51-70(81(5,6)7)77(52-76(68)86)87-62-37-26-36-61(50-62)83-54-84(75-45-25-24-44-74(75)83)79-63(56-28-12-8-13-29-56)40-27-41-64(79)57-30-14-9-15-31-57;/h8-53H,1-7H3;/i10D,16D,17D,32D,33D;.

What are the key properties of [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum?

[1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum has a molecular weight of 1326.57 g/mol, XLogP of 22.18, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[4,12-ditert-butyl-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2,4,6,9(14),10,12,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 168796849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).