3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

C46H29N7 — CID 129200603

About 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (PubChem CID 129200603) has the molecular formula C46H29N7 and a molecular weight of 679.79 g/mol. Its IUPAC name is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.

Molecular Properties

• Compound Name: 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
• PubChem CID: 129200603
• Molecular Formula: C46H29N7
• Molecular Weight: 679.79 g/mol
• Exact Mass: 679.25
• IUPAC Name: 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c54)n(-c4ccccc4)c4nc5ccccc5n64)c3)n2)cc1
• InChI: InChI=1S/C46H29N7/c1-4-15-30(16-5-1)43-48-44(31-17-6-2-7-18-31)50-45(49-43)32-19-14-22-34(29-32)51-38-25-12-10-23-35(38)36-27-28-40-42(41(36)51)52(33-20-8-3-9-21-33)46-47-37-24-11-13-26-39(37)53(40)46/h1-29H
• InChIKey: NMQAJVKHKZSVCE-UHFFFAOYSA-N
• XLogP: 10.71
• TPSA: 65.83 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.79
LogP ≤ 5	10.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

The IUPAC name of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene (CID 129200603) is 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene.

What is the SMILES notation for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

The canonical SMILES for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5c5ccc6c(c54)n(-c4ccccc4)c4nc5ccccc5n64)c3)n2)cc1.

What is the InChIKey of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

The InChIKey is NMQAJVKHKZSVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H29N7/c1-4-15-30(16-5-1)43-48-44(31-17-6-2-7-18-31)50-45(49-43)32-19-14-22-34(29-32)51-38-25-12-10-23-35(38)36-27-28-40-42(41(36)51)52(33-20-8-3-9-21-33)46-47-37-24-11-13-26-39(37)53(40)46/h1-29H.

What are the key properties of 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene?

3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene has a molecular weight of 679.79 g/mol, XLogP of 10.71, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-phenyl-3,14,21,23-tetrazahexacyclo[11.10.0.02,10.04,9.014,22.015,20]tricosa-1(13),2(10),4,6,8,11,15,17,19,21-decaene is sourced from PubChem (CID 129200603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).