16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

C42H26N6O — CID 155005967

About 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (PubChem CID 155005967) has the molecular formula C42H26N6O and a molecular weight of 630.71 g/mol. Its IUPAC name is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

Molecular Properties

• Compound Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• PubChem CID: 155005967
• Molecular Formula: C42H26N6O
• Molecular Weight: 630.71 g/mol
• Exact Mass: 630.22
• IUPAC Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)n(-c4ccccc4)c4nc6oc7ccccc7c6n54)c3)n2)cc1
• InChI: InChI=1S/C42H26N6O/c1-4-13-27(14-5-1)38-43-39(28-15-6-2-7-16-28)45-40(44-38)31-18-12-17-29(25-31)30-23-24-34-35(26-30)47(32-19-8-3-9-20-32)42-46-41-37(48(34)42)33-21-10-11-22-36(33)49-41/h1-26H
• InChIKey: RTPYIQKIXWHXMR-UHFFFAOYSA-N
• XLogP: 10.03
• TPSA: 74.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.71
LogP ≤ 5	10.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene (CID 155005967) is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene.

What is the SMILES notation for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The canonical SMILES for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c(c4)n(-c4ccccc4)c4nc6oc7ccccc7c6n54)c3)n2)cc1.

What is the InChIKey of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

The InChIKey is RTPYIQKIXWHXMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N6O/c1-4-13-27(14-5-1)38-43-39(28-15-6-2-7-16-28)45-40(44-38)31-18-12-17-29(25-31)30-23-24-34-35(26-30)47(32-19-8-3-9-20-32)42-46-41-37(48(34)42)33-21-10-11-22-36(33)49-41/h1-26H.

What are the key properties of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene?

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene has a molecular weight of 630.71 g/mol, XLogP of 10.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene is sourced from PubChem (CID 155005967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).