2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

C43H27N3 — CID 167087474

About 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine

2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 167087474) has the molecular formula C43H27N3 and a molecular weight of 585.71 g/mol. Its IUPAC name is 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 167087474
• Molecular Formula: C43H27N3
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(ccc6ccc7ccccc7c65)c5ccccc45)cc3)n2)cc1
• InChI: InChI=1S/C43H27N3/c1-3-12-31(13-4-1)41-44-42(32-14-5-2-6-15-32)46-43(45-41)33-23-20-29(21-24-33)38-27-39-37(35-17-9-10-18-36(35)38)26-25-30-22-19-28-11-7-8-16-34(28)40(30)39/h1-27H
• InChIKey: UPCWSBZFWHNBRZ-UHFFFAOYSA-N
• XLogP: 11.15
• TPSA: 38.67 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	11.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The IUPAC name of 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine (CID 167087474) is 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine.

What is the SMILES notation for 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The canonical SMILES for 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4cc5c(ccc6ccc7ccccc7c65)c5ccccc45)cc3)n2)cc1.

What is the InChIKey of 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

The InChIKey is UPCWSBZFWHNBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3/c1-3-12-31(13-4-1)41-44-42(32-14-5-2-6-15-32)46-43(45-41)33-23-20-29(21-24-33)38-27-39-37(35-17-9-10-18-36(35)38)26-25-30-22-19-28-11-7-8-16-34(28)40(30)39/h1-27H.

What are the key properties of 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine?

2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 585.71 g/mol, XLogP of 11.15, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(21-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaenyl)phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 167087474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).