14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-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

C44H29N5O — CID 163658419

About 14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-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-(3-phenylphenyl)-6-pyridin-2-yl-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 163658419) has the molecular formula C44H29N5O and a molecular weight of 643.75 g/mol. Its IUPAC name is 14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-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-(3-phenylphenyl)-6-pyridin-2-yl-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: 163658419
• Molecular Formula: C44H29N5O
• Molecular Weight: 643.75 g/mol
• Exact Mass: 643.24
• IUPAC Name: 14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-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(-c4cccc(-c5ccccc5)c4)nc(-c4ccccn4)n3)cccc21
• InChI: InChI=1S/C44H29N5O/c1-3-13-28(14-4-1)29-15-11-16-30(27-29)42-46-43(48-44(47-42)35-22-9-10-26-45-35)34-21-12-20-33-40-38(50-41(33)34)25-24-37-39(40)32-19-7-8-23-36(32)49(37)31-17-5-2-6-18-31/h1-27,37,39H
• InChIKey: ZYQQYDRCEBNZQT-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 67.94 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.75
LogP ≤ 5	10.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-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-(3-phenylphenyl)-6-pyridin-2-yl-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 163658419) is 14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-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-(3-phenylphenyl)-6-pyridin-2-yl-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-(3-phenylphenyl)-6-pyridin-2-yl-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(-c4cccc(-c5ccccc5)c4)nc(-c4ccccn4)n3)cccc21.

What is the InChIKey of 14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-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 ZYQQYDRCEBNZQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H29N5O/c1-3-13-28(14-4-1)29-15-11-16-30(27-29)42-46-43(48-44(47-42)35-22-9-10-26-45-35)34-21-12-20-33-40-38(50-41(33)34)25-24-37-39(40)32-19-7-8-23-36(32)49(37)31-17-5-2-6-18-31/h1-27,37,39H.

What are the key properties of 14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-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-(3-phenylphenyl)-6-pyridin-2-yl-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 643.75 g/mol, XLogP of 10.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 14-phenyl-7-[4-(3-phenylphenyl)-6-pyridin-2-yl-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 163658419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).