12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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

C53H34N4 — CID 155450189

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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 155450189) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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: 155450189
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)cc3-c3ccccc3-c3ccccc3)n2)cc1
• InChI: InChI=1S/C53H34N4/c1-4-16-35(17-5-1)42-25-14-15-27-44(42)46-34-41(29-30-45(46)53-55-51(37-19-6-2-7-20-37)54-52(56-53)38-21-8-3-9-22-38)57-48-31-28-36-18-12-13-26-43(36)50(48)47-32-39-23-10-11-24-40(39)33-49(47)57/h1-34H
• InChIKey: SJVYVGSQAWWDJZ-UHFFFAOYSA-N
• XLogP: 13.61
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.88
LogP ≤ 5	13.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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 155450189) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5cc6ccccc6cc5c5c6ccccc6ccc54)cc3-c3ccccc3-c3ccccc3)n2)cc1.

What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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 SJVYVGSQAWWDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N4/c1-4-16-35(17-5-1)42-25-14-15-27-44(42)46-34-41(29-30-45(46)53-55-51(37-19-6-2-7-20-37)54-52(56-53)38-21-8-3-9-22-38)57-48-31-28-36-18-12-13-26-43(36)50(48)47-32-39-23-10-11-24-40(39)33-49(47)57/h1-34H.

What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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 726.88 g/mol, XLogP of 13.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-(2-phenylphenyl)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 155450189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).