20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene

C45H29N5 — CID 90222913

About 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene

20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene (PubChem CID 90222913) has the molecular formula C45H29N5 and a molecular weight of 639.76 g/mol. Its IUPAC name is 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene.

Molecular Properties

• Compound Name: 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
• PubChem CID: 90222913
• Molecular Formula: C45H29N5
• Molecular Weight: 639.76 g/mol
• Exact Mass: 639.24
• IUPAC Name: 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6cc7ccn(-c8ccccc8)c7cc6c54)cc3)n2)cc1
• InChI: InChI=1S/C45H29N5/c1-4-12-30(13-5-1)43-46-44(31-14-6-2-7-15-31)48-45(47-43)32-20-23-36(24-21-32)50-40-19-11-10-18-37(40)38-25-22-33-28-34-26-27-49(35-16-8-3-9-17-35)41(34)29-39(33)42(38)50/h1-29H
• InChIKey: JUQWLGSJGDWQCU-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.76
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

The IUPAC name of 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene (CID 90222913) is 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene.

What is the SMILES notation for 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

The canonical SMILES for 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-n4c5ccccc5c5ccc6cc7ccn(-c8ccccc8)c7cc6c54)cc3)n2)cc1.

What is the InChIKey of 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

The InChIKey is JUQWLGSJGDWQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H29N5/c1-4-12-30(13-5-1)43-46-44(31-14-6-2-7-15-31)48-45(47-43)32-20-23-36(24-21-32)50-40-19-11-10-18-37(40)38-25-22-33-28-34-26-27-49(35-16-8-3-9-17-35)41(34)29-39(33)42(38)50/h1-29H.

What are the key properties of 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene?

20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene has a molecular weight of 639.76 g/mol, XLogP of 11.07, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 20-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenyl-5,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),6,9,11,14,16,18-nonaene is sourced from PubChem (CID 90222913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).