18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene

C50H33N5 — CID 90223034

About 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene

18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene (PubChem CID 90223034) has the molecular formula C50H33N5 and a molecular weight of 703.85 g/mol. Its IUPAC name is 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene.

Molecular Properties

• Compound Name: 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene
• PubChem CID: 90223034
• Molecular Formula: C50H33N5
• Molecular Weight: 703.85 g/mol
• Exact Mass: 703.27
• IUPAC Name: 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene
• SMILES: Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2ccc3ccc4c(ccc5c4c4c6ccccc6ccc4n5-c4ccccc4)c32)c1
• InChI: InChI=1S/C50H33N5/c1-32-29-37(50-52-48(35-14-5-2-6-15-35)51-49(53-50)36-16-7-3-8-17-36)31-39(30-32)54-28-27-34-21-23-41-42(47(34)54)24-26-44-46(41)45-40-20-12-11-13-33(40)22-25-43(45)55(44)38-18-9-4-10-19-38/h2-31H,1H3
• InChIKey: PCUPPHZFJUDOAN-UHFFFAOYSA-N
• XLogP: 12.53
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.85
LogP ≤ 5	12.53
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]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene?

The IUPAC name of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene (CID 90223034) is 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene.

What is the SMILES notation for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene?

The canonical SMILES for 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene is Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)cc(-n2ccc3ccc4c(ccc5c4c4c6ccccc6ccc4n5-c4ccccc4)c32)c1.

What is the InChIKey of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene?

The InChIKey is PCUPPHZFJUDOAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5/c1-32-29-37(50-52-48(35-14-5-2-6-15-35)51-49(53-50)36-16-7-3-8-17-36)31-39(30-32)54-28-27-34-21-23-41-42(47(34)54)24-26-44-46(41)45-40-20-12-11-13-33(40)22-25-43(45)55(44)38-18-9-4-10-19-38/h2-31H,1H3.

What are the key properties of 18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene?

18-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-methylphenyl]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene has a molecular weight of 703.85 g/mol, XLogP of 12.53, 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]-12-phenyl-12,18-diazahexacyclo[11.11.0.02,11.03,8.016,24.017,21]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17(21),19,22-undecaene is sourced from PubChem (CID 90223034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).