[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum

C74H61N5OPt — CID 168796851

About [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum

[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum (PubChem CID 168796851) has the molecular formula C74H61N5OPt and a molecular weight of 1231.41 g/mol. Its IUPAC name is [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum
• PubChem CID: 168796851
• Molecular Formula: C74H61N5OPt
• Molecular Weight: 1231.41 g/mol
• Exact Mass: 1230.45
• IUPAC Name: [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum
• SMILES: CC(C)(C)c1ccnc(N2c3ccccc3-c3ccccc3N(c3ccccc3)c3ccccc3-c3ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)cc32)c1
• InChI: InChI=1S/C74H61N5O.Pt/c1-73(2,3)53-43-44-75-71(47-53)79-67-38-21-18-34-60(67)59-33-16-19-36-65(59)78(55-29-14-9-15-30-55)66-37-20-17-35-61(66)62-42-41-58(49-70(62)79)80-57-32-24-31-56(48-57)76-50-77(69-40-23-22-39-68(69)76)72-63(51-25-10-7-11-26-51)45-54(74(4,5)6)46-64(72)52-27-12-8-13-28-52;/h7-49H,1-6H3
• InChIKey: CEJMGICWGRSVHJ-UHFFFAOYSA-N
• XLogP: 20.20
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1231.41
LogP ≤ 5	20.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum (CID 168796851) is [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum is CC(C)(C)c1ccnc(N2c3ccccc3-c3ccccc3N(c3ccccc3)c3ccccc3-c3ccc(Oc4cccc(-n5c(=[Pt])n(-c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6ccccc65)c4)cc32)c1.

What is the InChIKey of [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

The InChIKey is CEJMGICWGRSVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H61N5O.Pt/c1-73(2,3)53-43-44-75-71(47-53)79-67-38-21-18-34-60(67)59-33-16-19-36-65(59)78(55-29-14-9-15-30-55)66-37-20-17-35-61(66)62-42-41-58(49-70(62)79)80-57-32-24-31-56(48-57)76-50-77(69-40-23-22-39-68(69)76)72-63(51-25-10-7-11-26-51)45-54(74(4,5)6)46-64(72)52-27-12-8-13-28-52;/h7-49H,1-6H3;.

What are the key properties of [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum?

[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum has a molecular weight of 1231.41 g/mol, XLogP of 20.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[8-(4-tert-butyl-2-pyridinyl)-21-phenyl-8,21-diazapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(26),2(7),3,5,9,11,13,15,17,19,22,24-dodecaen-5-yl]oxy]phenyl]benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 168796851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).