8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene

C53H43N5 — CID 131995537

About 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene

8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene (PubChem CID 131995537) has the molecular formula C53H43N5 and a molecular weight of 749.96 g/mol. Its IUPAC name is 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene.

Molecular Properties

• Compound Name: 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene
• PubChem CID: 131995537
• Molecular Formula: C53H43N5
• Molecular Weight: 749.96 g/mol
• Exact Mass: 749.35
• IUPAC Name: 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene
• SMILES: C1=CC(C2NC(c3ccccc3)=NC(c3ccc(-c4ccc(N5C6=C(CCC=C6)c6c(n(-c7ccccc7)c7ccccc67)-c6ccccc65)cc4)cc3)N2)=CCC1
• InChI: InChI=1S/C53H43N5/c1-4-16-38(17-5-1)51-54-52(39-18-6-2-7-19-39)56-53(55-51)40-30-28-36(29-31-40)37-32-34-42(35-33-37)57-46-25-13-10-22-43(46)49-44-23-11-14-26-47(44)58(41-20-8-3-9-21-41)50(49)45-24-12-15-27-48(45)57/h1,3-6,8-9,11-21,23-35,52-53,56H,2,7,10,22H2,(H,54,55)
• InChIKey: CZIHVGJFNVCFRU-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 44.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.96
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene?

The IUPAC name of 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene (CID 131995537) is 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene.

What is the SMILES notation for 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene?

The canonical SMILES for 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene is C1=CC(C2NC(c3ccccc3)=NC(c3ccc(-c4ccc(N5C6=C(CCC=C6)c6c(n(-c7ccccc7)c7ccccc67)-c6ccccc65)cc4)cc3)N2)=CCC1.

What is the InChIKey of 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene?

The InChIKey is CZIHVGJFNVCFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H43N5/c1-4-16-38(17-5-1)51-54-52(39-18-6-2-7-19-39)56-53(55-51)40-30-28-36(29-31-40)37-32-34-42(35-33-37)57-46-25-13-10-22-43(46)49-44-23-11-14-26-47(44)58(41-20-8-3-9-21-41)50(49)45-24-12-15-27-48(45)57/h1,3-6,8-9,11-21,23-35,52-53,56H,2,7,10,22H2,(H,54,55).

What are the key properties of 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene?

8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene has a molecular weight of 749.96 g/mol, XLogP of 12.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[4-(2-cyclohexa-1,5-dien-1-yl-6-phenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]phenyl]-22-phenyl-8,22-diazapentacyclo[13.7.0.02,7.09,14.016,21]docosa-1(15),2,4,6,9(14),10,16,18,20-nonaene is sourced from PubChem (CID 131995537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).