3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene

C35H20N6O — CID 122524114

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene (PubChem CID 122524114) has the molecular formula C35H20N6O and a molecular weight of 540.59 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene.

Molecular Properties

• Compound Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
• PubChem CID: 122524114
• Molecular Formula: C35H20N6O
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.17
• IUPAC Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6cc7nccnc7cc6oc5c43)n2)cc1
• InChI: InChI=1S/C35H20N6O/c1-3-9-21(10-4-1)33-38-34(22-11-5-2-6-12-22)40-35(39-33)41-29-14-8-7-13-23(29)24-15-16-25-26-19-27-28(37-18-17-36-27)20-30(26)42-32(25)31(24)41/h1-20H
• InChIKey: CCNUVQRCZKAXIQ-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 82.52 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?

The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene (CID 122524114) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene.

What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?

The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4ccc5c6cc7nccnc7cc6oc5c43)n2)cc1.

What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?

The InChIKey is CCNUVQRCZKAXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H20N6O/c1-3-9-21(10-4-1)33-38-34(22-11-5-2-6-12-22)40-35(39-33)41-29-14-8-7-13-23(29)24-15-16-25-26-19-27-28(37-18-17-36-27)20-30(26)42-32(25)31(24)41/h1-20H.

What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene?

3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene has a molecular weight of 540.59 g/mol, XLogP of 8.15, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)-24-oxa-3,17,20-triazahexacyclo[11.11.0.02,10.04,9.014,23.016,21]tetracosa-1(13),2(10),4,6,8,11,14,16,18,20,22-undecaene is sourced from PubChem (CID 122524114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).