17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene

C49H38N4 — CID 163577524

About 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene

17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene (PubChem CID 163577524) has the molecular formula C49H38N4 and a molecular weight of 682.87 g/mol. Its IUPAC name is 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene.

Molecular Properties

• Compound Name: 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
• PubChem CID: 163577524
• Molecular Formula: C49H38N4
• Molecular Weight: 682.87 g/mol
• Exact Mass: 682.31
• IUPAC Name: 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene
• SMILES: CC1(C)c2cc3c(cc2-c2ccc4ccccc4c2C1(C)C)c1ccccc1n3-c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C49H38N4/c1-48(2)40-30-43-39(29-38(40)36-28-27-31-17-11-12-22-34(31)44(36)49(48,3)4)35-23-13-15-25-41(35)53(43)42-26-16-14-24-37(42)47-51-45(32-18-7-5-8-19-32)50-46(52-47)33-20-9-6-10-21-33/h5-30H,1-4H3
• InChIKey: VUZYJHSZBFGNSP-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 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

The IUPAC name of 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene (CID 163577524) is 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene.

What is the SMILES notation for 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

The canonical SMILES for 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene is CC1(C)c2cc3c(cc2-c2ccc4ccccc4c2C1(C)C)c1ccccc1n3-c1ccccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

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

What are the key properties of 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene?

17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-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 17-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12,12,13,13-tetramethyl-17-azahexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(14),2(11),3,5,7,9,15,18,20,22,24-undecaene is sourced from PubChem (CID 163577524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).