18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene

C46H31N5 — CID 90223365

About 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene

18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene (PubChem CID 90223365) has the molecular formula C46H31N5 and a molecular weight of 653.79 g/mol. Its IUPAC name is 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene.

Molecular Properties

• Compound Name: 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene
• PubChem CID: 90223365
• Molecular Formula: C46H31N5
• Molecular Weight: 653.79 g/mol
• Exact Mass: 653.26
• IUPAC Name: 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene
• SMILES: Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2ccc3cc4cc5c(cc4cc32)c2ccccc2n5-c2ccccc2)c1
• InChI: InChI=1S/C46H31N5/c1-30-23-36(46-48-44(31-13-5-2-6-14-31)47-45(49-46)32-15-7-3-8-16-32)26-38(24-30)50-22-21-33-25-34-29-43-40(27-35(34)28-42(33)50)39-19-11-12-20-41(39)51(43)37-17-9-4-10-18-37/h2-29H,1H3
• InChIKey: AMPVZPPLSDCTES-UHFFFAOYSA-N
• XLogP: 11.38
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	653.79
LogP ≤ 5	11.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene?

The IUPAC name of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene (CID 90223365) is 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene.

What is the SMILES notation for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene?

The canonical SMILES for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene is Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2ccc3cc4cc5c(cc4cc32)c2ccccc2n5-c2ccccc2)c1.

What is the InChIKey of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene?

The InChIKey is AMPVZPPLSDCTES-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N5/c1-30-23-36(46-48-44(31-13-5-2-6-14-31)47-45(49-46)32-15-7-3-8-16-32)26-38(24-30)50-22-21-33-25-34-29-43-40(27-35(34)28-42(33)50)39-19-11-12-20-41(39)51(43)37-17-9-4-10-18-37/h2-29H,1H3.

What are the key properties of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene?

18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene has a molecular weight of 653.79 g/mol, XLogP of 11.38, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-10-phenyl-10,18-diazapentacyclo[11.7.0.03,11.04,9.015,19]icosa-1,3(11),4,6,8,12,14,16,19-nonaene is sourced from PubChem (CID 90223365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).