15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene

C66H70N8 — CID 129215501

About 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene

15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene (PubChem CID 129215501) has the molecular formula C66H70N8 and a molecular weight of 975.34 g/mol. Its IUPAC name is 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene.

Molecular Properties

• Compound Name: 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene
• PubChem CID: 129215501
• Molecular Formula: C66H70N8
• Molecular Weight: 975.34 g/mol
• Exact Mass: 974.57
• IUPAC Name: 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene
• SMILES: Cc1ccc(-c2ccccc2C(C)C)cc1N1c2nc(C(C)(C)C)cnc2N(c2ccccc2)C1C1C2(C)c3ccc(-c4ccccc4C(C)C)cc3N3c4ncc(C(C)(C)C)nc4N(c4ccccc4)C3C12C
• InChI: InChI=1S/C66H70N8/c1-40(2)47-28-20-22-30-49(47)43-33-32-42(5)52(36-43)73-60-57(67-38-55(70-60)64(9,10)11)71(45-24-16-14-17-25-45)61(73)56-65(12)51-35-34-44(50-31-23-21-29-48(50)41(3)4)37-53(51)74-58-59(69-54(39-68-58)63(6,7)8)72(62(74)66(56,65)13)46-26-18-15-19-27-46/h14-41,56,61-62H,1-13H3
• InChIKey: CDIKELDTRLSNIJ-UHFFFAOYSA-N
• XLogP: 16.59
• TPSA: 64.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.34
LogP ≤ 5	16.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene?

The IUPAC name of 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene (CID 129215501) is 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene.

What is the SMILES notation for 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene?

The canonical SMILES for 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene is Cc1ccc(-c2ccccc2C(C)C)cc1N1c2nc(C(C)(C)C)cnc2N(c2ccccc2)C1C1C2(C)c3ccc(-c4ccccc4C(C)C)cc3N3c4ncc(C(C)(C)C)nc4N(c4ccccc4)C3C12C.

What is the InChIKey of 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene?

The InChIKey is CDIKELDTRLSNIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H70N8/c1-40(2)47-28-20-22-30-49(47)43-33-32-42(5)52(36-43)73-60-57(67-38-55(70-60)64(9,10)11)71(45-24-16-14-17-25-45)61(73)56-65(12)51-35-34-44(50-31-23-21-29-48(50)41(3)4)37-53(51)74-58-59(69-54(39-68-58)63(6,7)8)72(62(74)66(56,65)13)46-26-18-15-19-27-46/h14-41,56,61-62H,1-13H3.

What are the key properties of 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene?

15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene has a molecular weight of 975.34 g/mol, XLogP of 16.59, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-3-[5-tert-butyl-3-[2-methyl-5-(2-propan-2-ylphenyl)phenyl]-1-phenyl-2H-imidazo[4,5-b]pyrazin-2-yl]-2,4-dimethyl-18-phenyl-8-(2-propan-2-ylphenyl)-11,13,16,18-tetrazapentacyclo[9.7.0.02,4.05,10.012,17]octadeca-5(10),6,8,12,14,16-hexaene is sourced from PubChem (CID 129215501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).