16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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

C61H59N3 — CID 155179747

About 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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

16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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 155179747) has the molecular formula C61H59N3 and a molecular weight of 834.16 g/mol. Its IUPAC name is 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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: 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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: 155179747
• Molecular Formula: C61H59N3
• Molecular Weight: 834.16 g/mol
• Exact Mass: 833.47
• IUPAC Name: 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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)c1cc(C(C)(C)C)c2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c(-c2ccccc2)cc(-c2cc(-c4ccccc4)nc(-c4ccccc4)n2)cc1-c1cccc(c1)C3(C)C
• InChI: InChI=1S/C61H59N3/c1-58(2,3)44-33-48-49-34-45(59(4,5)6)36-51-56(49)64(55(48)50(35-44)60(7,8)9)54-46(38-22-15-12-16-23-38)31-42(32-47(54)41-28-21-29-43(30-41)61(51,10)11)53-37-52(39-24-17-13-18-25-39)62-57(63-53)40-26-19-14-20-27-40/h12-37H,1-11H3
• InChIKey: HHYBGWVYWHISLV-UHFFFAOYSA-N
• XLogP: 16.44
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.16
LogP ≤ 5	16.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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 155179747) is 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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)c1cc(C(C)(C)C)c2c(c1)c1cc(C(C)(C)C)cc3c1n2-c1c(-c2ccccc2)cc(-c2cc(-c4ccccc4)nc(-c4ccccc4)n2)cc1-c1cccc(c1)C3(C)C.

What is the InChIKey of 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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 HHYBGWVYWHISLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59N3/c1-58(2,3)44-33-48-49-34-45(59(4,5)6)36-51-56(49)64(55(48)50(35-44)60(7,8)9)54-46(38-22-15-12-16-23-38)31-42(32-47(54)41-28-21-29-43(30-41)61(51,10)11)53-37-52(39-24-17-13-18-25-39)62-57(63-53)40-26-19-14-20-27-40/h12-37H,1-11H3.

What are the key properties of 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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?

16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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 834.16 g/mol, XLogP of 16.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,21,23-tritert-butyl-5-(2,6-diphenylpyrimidin-4-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 155179747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).