16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene

C74H62N4 — CID 155179795

About 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene

16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene (PubChem CID 155179795) has the molecular formula C74H62N4 and a molecular weight of 1007.34 g/mol. Its IUPAC name is 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene.

Molecular Properties

• Compound Name: 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene
• PubChem CID: 155179795
• Molecular Formula: C74H62N4
• Molecular Weight: 1007.34 g/mol
• Exact Mass: 1006.50
• IUPAC Name: 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c(-c2ccccc2)cc(-c2nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n2)cc1-c1cccc(c1)C3(C)C
• InChI: InChI=1S/C74H62N4/c1-72(2,3)58-36-37-66-63(44-58)64-45-60(73(4,5)6)46-65-68(64)78(66)67-61(51-28-19-12-20-29-51)42-57(43-62(67)53-30-21-31-59(41-53)74(65,7)8)71-76-69(52-34-32-50(33-35-52)47-22-13-9-14-23-47)75-70(77-71)56-39-54(48-24-15-10-16-25-48)38-55(40-56)49-26-17-11-18-27-49/h9-46H,1-8H3
• InChIKey: IIXMDTYSZZIOQJ-UHFFFAOYSA-N
• XLogP: 19.54
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1007.34
LogP ≤ 5	19.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene?

The IUPAC name of 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene (CID 155179795) is 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene.

What is the SMILES notation for 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene?

The canonical SMILES for 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c(-c2ccccc2)cc(-c2nc(-c4ccc(-c5ccccc5)cc4)nc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)n2)cc1-c1cccc(c1)C3(C)C.

What is the InChIKey of 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene?

The InChIKey is IIXMDTYSZZIOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H62N4/c1-72(2,3)58-36-37-66-63(44-58)64-45-60(73(4,5)6)46-65-68(64)78(66)67-61(51-28-19-12-20-29-51)42-57(43-62(67)53-30-21-31-59(41-53)74(65,7)8)71-76-69(52-34-32-50(33-35-52)47-22-13-9-14-23-47)75-70(77-71)56-39-54(48-24-15-10-16-25-48)38-55(40-56)49-26-17-11-18-27-49/h9-46H,1-8H3.

What are the key properties of 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene?

16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene has a molecular weight of 1007.34 g/mol, XLogP of 19.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16,21-ditert-butyl-5-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-13,13-dimethyl-3-phenyl-1-azahexacyclo[12.10.1.18,12.02,7.018,25.019,24]hexacosa-2,4,6,8(26),9,11,14,16,18(25),19(24),20,22-dodecaene is sourced from PubChem (CID 155179795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).