14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

C49H31N5 — CID 135165871

About 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (PubChem CID 135165871) has the molecular formula C49H31N5 and a molecular weight of 689.82 g/mol. Its IUPAC name is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• PubChem CID: 135165871
• Molecular Formula: C49H31N5
• Molecular Weight: 689.82 g/mol
• Exact Mass: 689.26
• IUPAC Name: 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc6c(c7ccccc7n6-c6ccccc6)c5c5ccc6ccccc6c54)c3)n2)cc1
• InChI: InChI=1S/C49H31N5/c1-4-16-33(17-5-1)47-50-48(34-18-6-2-7-19-34)52-49(51-47)35-20-14-23-37(31-35)54-43-30-29-42-44(45(43)40-28-27-32-15-10-11-24-38(32)46(40)54)39-25-12-13-26-41(39)53(42)36-21-8-3-9-22-36/h1-31H
• InChIKey: SLJOLUGOYHERTK-UHFFFAOYSA-N
• XLogP: 12.22
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.82
LogP ≤ 5	12.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The IUPAC name of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene (CID 135165871) is 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene.

What is the SMILES notation for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The canonical SMILES for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccc6c(c7ccccc7n6-c6ccccc6)c5c5ccc6ccccc6c54)c3)n2)cc1.

What is the InChIKey of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

The InChIKey is SLJOLUGOYHERTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5/c1-4-16-33(17-5-1)47-50-48(34-18-6-2-7-19-34)52-49(51-47)35-20-14-23-37(31-35)54-43-30-29-42-44(45(43)40-28-27-32-15-10-11-24-38(32)46(40)54)39-25-12-13-26-41(39)53(42)36-21-8-3-9-22-36/h1-31H.

What are the key properties of 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene?

14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene has a molecular weight of 689.82 g/mol, XLogP of 12.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene is sourced from PubChem (CID 135165871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).