22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene

C53H35N5 — CID 90135859

About 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene

22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene (PubChem CID 90135859) has the molecular formula C53H35N5 and a molecular weight of 741.90 g/mol. Its IUPAC name is 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene
• PubChem CID: 90135859
• Molecular Formula: C53H35N5
• Molecular Weight: 741.90 g/mol
• Exact Mass: 741.29
• IUPAC Name: 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene
• SMILES: c1ccc(-c2ccc(-n3c4ccccc4c4cc5c6c7c(cccc7n(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c43)CC5)cc2)cc1
• InChI: InChI=1S/C53H35N5/c1-4-14-34(15-5-1)35-28-30-41(31-29-35)57-45-24-11-10-23-43(45)44-33-39-27-26-36-20-13-25-46-47(36)48(39)50(49(44)57)58(46)42-22-12-21-40(32-42)53-55-51(37-16-6-2-7-17-37)54-52(56-53)38-18-8-3-9-19-38/h1-25,28-33H,26-27H2
• InChIKey: YEEVJTXWEVAJKO-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.90
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene?

The IUPAC name of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene (CID 90135859) is 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene.

What is the SMILES notation for 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene?

The canonical SMILES for 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene is c1ccc(-c2ccc(-n3c4ccccc4c4cc5c6c7c(cccc7n(-c7cccc(-c8nc(-c9ccccc9)nc(-c9ccccc9)n8)c7)c6c43)CC5)cc2)cc1.

What is the InChIKey of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene?

The InChIKey is YEEVJTXWEVAJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H35N5/c1-4-14-34(15-5-1)35-28-30-41(31-29-35)57-45-24-11-10-23-43(45)44-33-39-27-26-36-20-13-25-46-47(36)48(39)50(49(44)57)58(46)42-22-12-21-40(32-42)53-55-51(37-16-6-2-7-17-37)54-52(56-53)38-18-8-3-9-19-38/h1-25,28-33H,26-27H2.

What are the key properties of 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene?

22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene has a molecular weight of 741.90 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-(4-phenylphenyl)-3,22-diazahexacyclo[17.2.1.02,10.04,9.012,21.015,20]docosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaene is sourced from PubChem (CID 90135859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).