22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene

C46H32N4 — CID 134510071

About 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene

22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene (PubChem CID 134510071) has the molecular formula C46H32N4 and a molecular weight of 640.79 g/mol. Its IUPAC name is 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene.

Molecular Properties

• Compound Name: 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
• PubChem CID: 134510071
• Molecular Formula: C46H32N4
• Molecular Weight: 640.79 g/mol
• Exact Mass: 640.26
• IUPAC Name: 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene
• SMILES: CC1(C)c2ccccc2-c2c3c1cccc3cc1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21
• InChI: InChI=1S/C46H32N4/c1-46(2)37-21-11-9-20-35(37)41-40-32(18-13-22-38(40)46)28-36-34-19-10-12-23-39(34)50(42(36)41)33-26-24-31(25-27-33)45-48-43(29-14-5-3-6-15-29)47-44(49-45)30-16-7-4-8-17-30/h3-28H,1-2H3
• InChIKey: WCJVHIKWMAJBNE-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.79
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

The IUPAC name of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene (CID 134510071) is 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene.

What is the SMILES notation for 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

The canonical SMILES for 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene is CC1(C)c2ccccc2-c2c3c1cccc3cc1c3ccccc3n(-c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3)c21.

What is the InChIKey of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

The InChIKey is WCJVHIKWMAJBNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4/c1-46(2)37-21-11-9-20-35(37)41-40-32(18-13-22-38(40)46)28-36-34-19-10-12-23-39(34)50(42(36)41)33-26-24-31(25-27-33)45-48-43(29-14-5-3-6-15-29)47-44(49-45)30-16-7-4-8-17-30/h3-28H,1-2H3.

What are the key properties of 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene?

22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene has a molecular weight of 640.79 g/mol, XLogP of 11.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-8,8-dimethyl-22-azahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-1(24),2,4,6,9,11,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 134510071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).