16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene

C50H31N5O — CID 176647112

About 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene

16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene (PubChem CID 176647112) has the molecular formula C50H31N5O and a molecular weight of 717.83 g/mol. Its IUPAC name is 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
• PubChem CID: 176647112
• Molecular Formula: C50H31N5O
• Molecular Weight: 717.83 g/mol
• Exact Mass: 717.25
• IUPAC Name: 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c6c7c(ccc8nc(-c9ccccc9)oc87)ccc6n(-c6ccccc6)c45)cc3)n2)cc1
• InChI: InChI=1S/C50H31N5O/c1-5-14-34(15-6-1)47-52-48(35-16-7-2-8-17-35)54-49(53-47)36-26-24-32(25-27-36)39-22-13-23-40-44-42(55(45(39)40)38-20-11-4-12-21-38)31-29-33-28-30-41-46(43(33)44)56-50(51-41)37-18-9-3-10-19-37/h1-31H
• InChIKey: XPUZADAVINMXAA-UHFFFAOYSA-N
• XLogP: 12.60
• TPSA: 69.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	717.83
LogP ≤ 5	12.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene?

The IUPAC name of 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene (CID 176647112) is 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene.

What is the SMILES notation for 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene?

The canonical SMILES for 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cccc5c6c7c(ccc8nc(-c9ccccc9)oc87)ccc6n(-c6ccccc6)c45)cc3)n2)cc1.

What is the InChIKey of 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene?

The InChIKey is XPUZADAVINMXAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H31N5O/c1-5-14-34(15-6-1)47-52-48(35-16-7-2-8-17-35)54-49(53-47)36-26-24-32(25-27-36)39-22-13-23-40-44-42(55(45(39)40)38-20-11-4-12-21-38)31-29-33-28-30-41-46(43(33)44)56-50(51-41)37-18-9-3-10-19-37/h1-31H.

What are the key properties of 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene?

16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene has a molecular weight of 717.83 g/mol, XLogP of 12.60, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5,14-diphenyl-4-oxa-6,14-diazapentacyclo[11.7.0.02,10.03,7.015,20]icosa-1(13),2(10),3(7),5,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 176647112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).