16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C43H30N5+ — CID 163805727

About 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 163805727) has the molecular formula C43H30N5+ and a molecular weight of 616.75 g/mol. Its IUPAC name is 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 163805727
• Molecular Formula: C43H30N5+
• Molecular Weight: 616.75 g/mol
• Exact Mass: 616.25
• IUPAC Name: 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: c1ccc(C2=NC(n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccccc6)c5cc43)[NH2+]C(c3ccccc3)=N2)cc1
• InChI: InChI=1S/C43H29N5/c1-4-15-29(16-5-1)41-44-42(30-17-6-2-7-18-30)46-43(45-41)48-36-23-13-12-22-33(36)34-26-35-39(27-38(34)48)47(31-19-8-3-9-20-31)37-25-24-28-14-10-11-21-32(28)40(35)37/h1-27,43H,(H,44,45,46)/p+1
• InChIKey: NIWDXOZEUOUEIP-UHFFFAOYSA-O
• XLogP: 8.97
• TPSA: 51.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.75
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 163805727) is 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc(C2=NC(n3c4ccccc4c4cc5c6c7ccccc7ccc6n(-c6ccccc6)c5cc43)[NH2+]C(c3ccccc3)=N2)cc1.

What is the InChIKey of 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is NIWDXOZEUOUEIP-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H29N5/c1-4-15-29(16-5-1)41-44-42(30-17-6-2-7-18-30)46-43(45-41)48-36-23-13-12-22-33(36)34-26-35-39(27-38(34)48)47(31-19-8-3-9-20-31)37-25-24-28-14-10-11-21-32(28)40(35)37/h1-27,43H,(H,44,45,46)/p+1.

What are the key properties of 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 616.75 g/mol, XLogP of 8.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4,6-diphenyl-1,2-dihydro-1,3,5-triazin-1-ium-2-yl)-12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 163805727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).