7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene

C49H29N5 — CID 134276183

About 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene

7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene (PubChem CID 134276183) has the molecular formula C49H29N5 and a molecular weight of 687.81 g/mol. Its IUPAC name is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene
• PubChem CID: 134276183
• Molecular Formula: C49H29N5
• Molecular Weight: 687.81 g/mol
• Exact Mass: 687.24
• IUPAC Name: 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccc7c8cccc9c%10ccccc%10n(c7c6ccc54)c98)cc3)n2)cc1
• InChI: InChI=1S/C49H29N5/c1-3-12-30(13-4-1)47-50-48(31-14-5-2-6-15-31)52-49(51-47)32-22-24-33(25-23-32)53-42-21-10-8-17-40(42)44-35-26-27-39-37-19-11-18-36-34-16-7-9-20-41(34)54(45(36)37)46(39)38(35)28-29-43(44)53/h1-29H
• InChIKey: XIGGVQICGHISIT-UHFFFAOYSA-N
• XLogP: 12.27
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.81
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene?

The IUPAC name of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene (CID 134276183) is 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene.

What is the SMILES notation for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene?

The canonical SMILES for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccc7c8cccc9c%10ccccc%10n(c7c6ccc54)c98)cc3)n2)cc1.

What is the InChIKey of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene?

The InChIKey is XIGGVQICGHISIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N5/c1-3-12-30(13-4-1)47-50-48(31-14-5-2-6-15-31)52-49(51-47)32-22-24-33(25-23-32)53-42-21-10-8-17-40(42)44-35-26-27-39-37-19-11-18-36-34-16-7-9-20-41(34)54(45(36)37)46(39)38(35)28-29-43(44)53/h1-29H.

What are the key properties of 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene?

7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 687.81 g/mol, XLogP of 12.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,7-diazaoctacyclo[17.10.1.02,18.03,15.06,14.08,13.023,30.024,29]triaconta-2(18),3(15),4,6(14),8,10,12,16,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 134276183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).