4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene

C53H31N5 — CID 162507110

About 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene (PubChem CID 162507110) has the molecular formula C53H31N5 and a molecular weight of 737.87 g/mol. Its IUPAC name is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene.

Molecular Properties

• Compound Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
• PubChem CID: 162507110
• Molecular Formula: C53H31N5
• Molecular Weight: 737.87 g/mol
• Exact Mass: 737.26
• IUPAC Name: 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6c7cccc8c9ccccc9n(c87)c6c54)c4ccccc34)n2)cc1
• InChI: InChI=1S/C53H31N5/c1-3-16-32(17-4-1)51-54-52(33-18-5-2-6-19-33)56-53(55-51)40-30-31-45(35-21-8-7-20-34(35)40)57-44-29-14-12-25-41(44)46-37-23-9-10-24-38(37)47-42-27-15-26-39-36-22-11-13-28-43(36)58(48(39)42)50(47)49(46)57/h1-31H
• InChIKey: NRSMZZXAFURUIG-UHFFFAOYSA-N
• XLogP: 13.43
• TPSA: 48.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.87
LogP ≤ 5	13.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?

The IUPAC name of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene (CID 162507110) is 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene.

What is the SMILES notation for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?

The canonical SMILES for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5c6ccccc6c6c7cccc8c9ccccc9n(c87)c6c54)c4ccccc34)n2)cc1.

What is the InChIKey of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?

The InChIKey is NRSMZZXAFURUIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H31N5/c1-3-16-32(17-4-1)51-54-52(33-18-5-2-6-19-33)56-53(55-51)40-30-31-45(35-21-8-7-20-34(35)40)57-44-29-14-12-25-41(44)46-37-23-9-10-24-38(37)47-42-27-15-26-39-36-22-11-13-28-43(36)58(48(39)42)50(47)49(46)57/h1-31H.

What are the key properties of 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene?

4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene has a molecular weight of 737.87 g/mol, XLogP of 13.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-1-yl]-1,4-diazaoctacyclo[17.10.1.02,18.03,11.05,10.012,17.023,30.024,29]triaconta-2(18),3(11),5,7,9,12,14,16,19,21,23(30),24,26,28-tetradecaene is sourced from PubChem (CID 162507110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).