16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene

C49H38N4 — CID 163452696

About 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene (PubChem CID 163452696) has the molecular formula C49H38N4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene.

Molecular Properties

• Compound Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene
• PubChem CID: 163452696
• Molecular Formula: C49H38N4
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.31
• IUPAC Name: 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene
• SMILES: CC1(C)c2ccc3ccccc3c2-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2C1(C)C
• InChI: InChI=1S/C49H38N4/c1-48(2)40-29-26-31-16-11-12-23-36(31)42(40)39-28-27-38-37-24-13-14-25-41(37)53(44(38)43(39)49(48,3)4)35-22-15-21-34(30-35)47-51-45(32-17-7-5-8-18-32)50-46(52-47)33-19-9-6-10-20-33/h5-30H,1-4H3
• InChIKey: UKHYCSIENDOBBF-UHFFFAOYSA-N
• XLogP: 12.36
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.87
LogP ≤ 5	12.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene?

The IUPAC name of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene (CID 163452696) is 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene.

What is the SMILES notation for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene?

The canonical SMILES for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene is CC1(C)c2ccc3ccccc3c2-c2ccc3c4ccccc4n(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)c3c2C1(C)C.

What is the InChIKey of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene?

The InChIKey is UKHYCSIENDOBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H38N4/c1-48(2)40-29-26-31-16-11-12-23-36(31)42(40)39-28-27-38-37-24-13-14-25-41(37)53(44(38)43(39)49(48,3)4)35-22-15-21-34(30-35)47-51-45(32-17-7-5-8-18-32)50-46(52-47)33-19-9-6-10-20-33/h5-30H,1-4H3.

What are the key properties of 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene?

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene has a molecular weight of 682.87 g/mol, XLogP of 12.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-16-azahexacyclo[12.11.0.02,11.03,8.015,23.017,22]pentacosa-1(14),2(11),3,5,7,9,15(23),17,19,21,24-undecaene is sourced from PubChem (CID 163452696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).