17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene

C57H36N6 — CID 163977300

About 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene

17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene (PubChem CID 163977300) has the molecular formula C57H36N6 and a molecular weight of 804.96 g/mol. Its IUPAC name is 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene.

Molecular Properties

• Compound Name: 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene
• PubChem CID: 163977300
• Molecular Formula: C57H36N6
• Molecular Weight: 804.96 g/mol
• Exact Mass: 804.30
• IUPAC Name: 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene
• SMILES: c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6cccc(-c7ccc8nc9cc%10c(cc9nc8c7)[nH]c7ccccc7%10)c6)cc5)cc4)n3)cc2)cc1
• InChI: InChI=1S/C57H36N6/c1-3-10-36(11-4-1)37-22-26-42(27-23-37)56-61-55(41-12-5-2-6-13-41)62-57(63-56)43-28-24-39(25-29-43)38-18-20-40(21-19-38)44-14-9-15-45(32-44)46-30-31-50-52(33-46)60-54-35-51-48(34-53(54)59-50)47-16-7-8-17-49(47)58-51/h1-35,58H
• InChIKey: SVHHUSVGBUZROD-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	804.96
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene?

The IUPAC name of 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene (CID 163977300) is 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene.

What is the SMILES notation for 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene?

The canonical SMILES for 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene is c1ccc(-c2ccc(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccc(-c6cccc(-c7ccc8nc9cc%10c(cc9nc8c7)[nH]c7ccccc7%10)c6)cc5)cc4)n3)cc2)cc1.

What is the InChIKey of 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene?

The InChIKey is SVHHUSVGBUZROD-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N6/c1-3-10-36(11-4-1)37-22-26-42(27-23-37)56-61-55(41-12-5-2-6-13-41)62-57(63-56)43-28-24-39(25-29-43)38-18-20-40(21-19-38)44-14-9-15-45(32-44)46-30-31-50-52(33-46)60-54-35-51-48(34-53(54)59-50)47-16-7-8-17-49(47)58-51/h1-35,58H.

What are the key properties of 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene?

17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene has a molecular weight of 804.96 g/mol, XLogP of 14.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-[4-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-10,14,21-triazapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4,6,8,11,13,15(20),16,18-decaene is sourced from PubChem (CID 163977300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).