[1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum

C70H69N5OPt — CID 168796723

About [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum

[1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum (PubChem CID 168796723) has the molecular formula C70H69N5OPt and a molecular weight of 1191.43 g/mol. Its IUPAC name is [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum.

Molecular Properties

• Compound Name: [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum
• PubChem CID: 168796723
• Molecular Formula: C70H69N5OPt
• Molecular Weight: 1191.43 g/mol
• Exact Mass: 1190.52
• IUPAC Name: [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum
• SMILES: CC(C)(C)c1ccc(N2c3ccccc3-c3ccccc3N(c3cc(C(C)(C)C)ccn3)c3cc(Oc4cccc(-n5c(=[Pt])n(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)ccc3-c3ccccc32)cc1
• InChI: InChI=1S/C70H69N5O.Pt/c1-67(2,3)47-32-34-51(35-33-47)74-60-27-16-13-24-56(60)57-25-15-18-29-62(57)75(66-43-48(38-39-71-66)68(4,5)6)65-45-55(36-37-59(65)58-26-14-17-28-61(58)74)76-54-23-21-22-52(44-54)72-46-73(64-31-20-19-30-63(64)72)53-41-49(69(7,8)9)40-50(42-53)70(10,11)12;/h13-45H,1-12H3
• InChIKey: LUCQJRPKBXRDIJ-UHFFFAOYSA-N
• XLogP: 19.46
• TPSA: 38.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1191.43
LogP ≤ 5	19.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum?

The IUPAC name of [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum (CID 168796723) is [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum.

What is the SMILES notation for [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum?

The canonical SMILES for [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum is CC(C)(C)c1ccc(N2c3ccccc3-c3ccccc3N(c3cc(C(C)(C)C)ccn3)c3cc(Oc4cccc(-n5c(=[Pt])n(-c6cc(C(C)(C)C)cc(C(C)(C)C)c6)c6ccccc65)c4)ccc3-c3ccccc32)cc1.

What is the InChIKey of [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum?

The InChIKey is LUCQJRPKBXRDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H69N5O.Pt/c1-67(2,3)47-32-34-51(35-33-47)74-60-27-16-13-24-56(60)57-25-15-18-29-62(57)75(66-43-48(38-39-71-66)68(4,5)6)65-45-55(36-37-59(65)58-26-14-17-28-61(58)74)76-54-23-21-22-52(44-54)72-46-73(64-31-20-19-30-63(64)72)53-41-49(69(7,8)9)40-50(42-53)70(10,11)12;/h13-45H,1-12H3;.

What are the key properties of [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum?

[1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum has a molecular weight of 1191.43 g/mol, XLogP of 19.46, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-[[21-(4-tert-butylphenyl)-8-(4-tert-butyl-2-pyridinyl)-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]-3-(3,5-ditert-butylphenyl)benzimidazol-2-ylidene]platinum is sourced from PubChem (CID 168796723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).