[1-[3-[[4,12-ditert-butyl-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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

C85H75N5OPt — CID 168796878

About [1-[3-[[4,12-ditert-butyl-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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 168796878) has the molecular formula C85H75N5OPt and a molecular weight of 1382.68 g/mol. Its IUPAC name is [1-[3-[[4,12-ditert-butyl-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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: 168796878
• Molecular Formula: C85H75N5OPt
• Molecular Weight: 1382.68 g/mol
• Exact Mass: 1381.59
• IUPAC Name: [1-[3-[[4,12-ditert-butyl-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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(c4ccc(C(C)(C)C)cc4)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/C85H75N5O.Pt/c1-57-50-81(86-55-72(57)60-32-18-13-19-33-60)90-76-49-46-62(84(5,6)7)51-70(76)68-36-20-22-40-74(68)89(63-47-44-61(45-48-63)83(2,3)4)75-41-23-21-37-69(75)71-53-73(85(8,9)10)80(54-79(71)90)91-65-35-26-34-64(52-65)87-56-88(78-43-25-24-42-77(78)87)82-66(58-28-14-11-15-29-58)38-27-39-67(82)59-30-16-12-17-31-59;/h11-55H,1-10H3;/i13D,18D,19D,32D,33D
• InChIKey: MBPVCSNOJYYDJF-VNNGZNHOSA-N
• XLogP: 23.48
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1382.68
LogP ≤ 5	23.48
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-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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 168796878) is [1-[3-[[4,12-ditert-butyl-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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(c4ccc(C(C)(C)C)cc4)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-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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 MBPVCSNOJYYDJF-VNNGZNHOSA-N. The full InChI is InChI=1S/C85H75N5O.Pt/c1-57-50-81(86-55-72(57)60-32-18-13-19-33-60)90-76-49-46-62(84(5,6)7)51-70(76)68-36-20-22-40-74(68)89(63-47-44-61(45-48-63)83(2,3)4)75-41-23-21-37-69(75)71-53-73(85(8,9)10)80(54-79(71)90)91-65-35-26-34-64(52-65)87-56-88(78-43-25-24-42-77(78)87)82-66(58-28-14-11-15-29-58)38-27-39-67(82)59-30-16-12-17-31-59;/h11-55H,1-10H3;/i13D,18D,19D,32D,33D;.

What are the key properties of [1-[3-[[4,12-ditert-butyl-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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 1382.68 g/mol, XLogP of 23.48, 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-21-(4-tert-butylphenyl)-8-[4-methyl-5-(2,3,4,5,6-pentadeuteriophenyl)-2-pyridinyl]-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 168796878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).