10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

C58H37N5 — CID 164723947

About 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene

10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (PubChem CID 164723947) has the molecular formula C58H37N5 and a molecular weight of 803.97 g/mol. Its IUPAC name is 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• PubChem CID: 164723947
• Molecular Formula: C58H37N5
• Molecular Weight: 803.97 g/mol
• Exact Mass: 803.30
• IUPAC Name: 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
• SMILES: c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5c5cc7c(-c8ccccc8)nc8ccccc8c7cc5n6-c5ccccc5)c4)n3)c2)cc1
• InChI: InChI=1S/C58H37N5/c1-5-18-38(19-6-1)41-24-15-26-43(34-41)57-60-56(40-22-9-3-10-23-40)61-58(62-57)44-27-16-25-42(35-44)46-31-17-33-52-54(46)50-36-49-48(37-53(50)63(52)45-28-11-4-12-29-45)47-30-13-14-32-51(47)59-55(49)39-20-7-2-8-21-39/h1-37H
• InChIKey: MRBKYNOGYVOFIY-UHFFFAOYSA-N
• XLogP: 14.67
• TPSA: 56.49 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.97
LogP ≤ 5	14.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The IUPAC name of 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene (CID 164723947) is 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene.

What is the SMILES notation for 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The canonical SMILES for 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is c1ccc(-c2cccc(-c3nc(-c4ccccc4)nc(-c4cccc(-c5cccc6c5c5cc7c(-c8ccccc8)nc8ccccc8c7cc5n6-c5ccccc5)c4)n3)c2)cc1.

What is the InChIKey of 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

The InChIKey is MRBKYNOGYVOFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H37N5/c1-5-18-38(19-6-1)41-24-15-26-43(34-41)57-60-56(40-22-9-3-10-23-40)61-58(62-57)44-27-16-25-42(35-44)46-31-17-33-52-54(46)50-36-49-48(37-53(50)63(52)45-28-11-4-12-29-45)47-30-13-14-32-51(47)59-55(49)39-20-7-2-8-21-39/h1-37H.

What are the key properties of 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene?

10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene has a molecular weight of 803.97 g/mol, XLogP of 14.67, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10,21-diphenyl-5-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-10,20-diazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene is sourced from PubChem (CID 164723947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).