14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

C45H30N4O — CID 163474560

About 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene

14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (PubChem CID 163474560) has the molecular formula C45H30N4O and a molecular weight of 642.76 g/mol. Its IUPAC name is 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.

Molecular Properties

• Compound Name: 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
• PubChem CID: 163474560
• Molecular Formula: C45H30N4O
• Molecular Weight: 642.76 g/mol
• Exact Mass: 642.24
• IUPAC Name: 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene
• SMILES: C1=CC2C(c3ccccc3N2c2ccccc2)c2c1oc1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc21
• InChI: InChI=1S/C45H30N4O/c1-4-13-29(14-5-1)30-23-25-32(26-24-30)44-46-43(31-15-6-2-7-16-31)47-45(48-44)36-21-12-20-35-41-39(50-42(35)36)28-27-38-40(41)34-19-10-11-22-37(34)49(38)33-17-8-3-9-18-33/h1-28,38,40H
• InChIKey: JCYSONAVCKSFHU-UHFFFAOYSA-N
• XLogP: 10.96
• TPSA: 55.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.76
LogP ≤ 5	10.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The IUPAC name of 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene (CID 163474560) is 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene.

What is the SMILES notation for 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The canonical SMILES for 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is C1=CC2C(c3ccccc3N2c2ccccc2)c2c1oc1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)cccc21.

What is the InChIKey of 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

The InChIKey is JCYSONAVCKSFHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N4O/c1-4-13-29(14-5-1)30-23-25-32(26-24-30)44-46-43(31-15-6-2-7-16-31)47-45(48-44)36-21-12-20-35-41-39(50-42(35)36)28-27-38-40(41)34-19-10-11-22-37(34)49(38)33-17-8-3-9-18-33/h1-28,38,40H.

What are the key properties of 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene?

14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene has a molecular weight of 642.76 g/mol, XLogP of 10.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-7-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-2(10),3(8),4,6,11,15,17,19-octaene is sourced from PubChem (CID 163474560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).