12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C53H34N4 — CID 118449603

About 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 118449603) has the molecular formula C53H34N4 and a molecular weight of 726.88 g/mol. Its IUPAC name is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 118449603
• Molecular Formula: C53H34N4
• Molecular Weight: 726.88 g/mol
• Exact Mass: 726.28
• IUPAC Name: 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc(-c6ccccc6)c6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)c3)n2)cc1
• InChI: InChI=1S/C53H34N4/c1-5-18-35(19-6-1)45-33-47-49(43-30-15-13-28-41(43)45)50-44-31-16-14-29-42(44)46(36-20-7-2-8-21-36)34-48(50)57(47)40-27-17-26-39(32-40)53-55-51(37-22-9-3-10-23-37)54-52(56-53)38-24-11-4-12-25-38/h1-34H
• InChIKey: OFRODSYAPHJEIJ-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 118449603) is 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5cc(-c6ccccc6)c6ccccc6c5c5c6ccccc6c(-c6ccccc6)cc54)c3)n2)cc1.

What is the InChIKey of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

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

What are the key properties of 12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-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-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,15-diphenyl-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 118449603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).