12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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

C57H38N4 — CID 167032343

About 12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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 167032343) has the molecular formula C57H38N4 and a molecular weight of 778.96 g/mol. Its IUPAC name is 12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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: 167032343
• Molecular Formula: C57H38N4
• Molecular Weight: 778.96 g/mol
• Exact Mass: 778.31
• IUPAC Name: 12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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(-c2ccc3cc(C4=NC(c5ccccc5)NC(c5ccc(-c6ccccc6-n6c7cc8ccccc8cc7c7c8ccccc8ccc76)cc5)=N4)ccc3c2)cc1
• InChI: InChI=1S/C57H38N4/c1-3-13-37(14-4-1)44-27-28-46-34-47(30-29-45(46)33-44)57-59-55(40-16-5-2-6-17-40)58-56(60-57)41-25-23-39(24-26-41)48-20-11-12-22-51(48)61-52-32-31-38-15-9-10-21-49(38)54(52)50-35-42-18-7-8-19-43(42)36-53(50)61/h1-36,55H,(H,58,59,60)
• InChIKey: QLUNLOZLXUOEED-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 41.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.96
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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 167032343) is 12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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(-c2ccc3cc(C4=NC(c5ccccc5)NC(c5ccc(-c6ccccc6-n6c7cc8ccccc8cc7c7c8ccccc8ccc76)cc5)=N4)ccc3c2)cc1.

What is the InChIKey of 12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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 QLUNLOZLXUOEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38N4/c1-3-13-37(14-4-1)44-27-28-46-34-47(30-29-45(46)33-44)57-59-55(40-16-5-2-6-17-40)58-56(60-57)41-25-23-39(24-26-41)48-20-11-12-22-51(48)61-52-32-31-38-15-9-10-21-49(38)54(52)50-35-42-18-7-8-19-43(42)36-53(50)61/h1-36,55H,(H,58,59,60).

What are the key properties of 12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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 778.96 g/mol, XLogP of 14.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-[4-[2-phenyl-4-(6-phenylnaphthalen-2-yl)-1,2-dihydro-1,3,5-triazin-6-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 167032343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).