12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C47H32N4 — CID 167032341

About 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 167032341) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 167032341
• Molecular Formula: C47H32N4
• Molecular Weight: 652.80 g/mol
• Exact Mass: 652.26
• IUPAC Name: 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc(C2=NC(c3ccc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)cc3)=NC(c3ccccc3)N2)cc1
• InChI: InChI=1S/C47H32N4/c1-3-12-34(13-4-1)45-48-46(35-14-5-2-6-15-35)50-47(49-45)36-21-19-31(20-22-36)32-23-26-39(27-24-32)51-42-28-25-33-11-9-10-18-40(33)44(42)41-29-37-16-7-8-17-38(37)30-43(41)51/h1-30,45H,(H,48,49,50)
• InChIKey: NYFXIINVSASVJQ-UHFFFAOYSA-N
• XLogP: 11.25
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.80
LogP ≤ 5	11.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 167032341) is 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc(C2=NC(c3ccc(-c4ccc(-n5c6cc7ccccc7cc6c6c7ccccc7ccc65)cc4)cc3)=NC(c3ccccc3)N2)cc1.

What is the InChIKey of 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is NYFXIINVSASVJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-3-12-34(13-4-1)45-48-46(35-14-5-2-6-15-35)50-47(49-45)36-21-19-31(20-22-36)32-23-26-39(27-24-32)51-42-28-25-33-11-9-10-18-40(33)44(42)41-29-37-16-7-8-17-38(37)30-43(41)51/h1-30,45H,(H,48,49,50).

What are the key properties of 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 652.80 g/mol, XLogP of 11.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(2,6-diphenyl-1,2-dihydro-1,3,5-triazin-4-yl)phenyl]phenyl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 167032341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).