2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine

C49H27N3S2 — CID 137393507

About 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine

2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine (PubChem CID 137393507) has the molecular formula C49H27N3S2 and a molecular weight of 721.91 g/mol. Its IUPAC name is 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine
• PubChem CID: 137393507
• Molecular Formula: C49H27N3S2
• Molecular Weight: 721.91 g/mol
• Exact Mass: 721.16
• IUPAC Name: 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine
• SMILES: c1ccc2c(c1)sc1c(-c3nc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cccc12
• InChI: InChI=1S/C49H27N3S2/c1-2-15-30-28(13-1)29-14-3-5-19-34(29)44-35-20-6-4-16-31(35)41(27-40(30)44)49-51-47(38-23-11-21-36-32-17-7-9-25-42(32)53-45(36)38)50-48(52-49)39-24-12-22-37-33-18-8-10-26-43(33)54-46(37)39/h1-27H
• InChIKey: HWRHJBQIERKNFY-UHFFFAOYSA-N
• XLogP: 14.22
• TPSA: 38.67 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.91
LogP ≤ 5	14.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine?

The IUPAC name of 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine (CID 137393507) is 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine.

What is the SMILES notation for 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine?

The canonical SMILES for 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine is c1ccc2c(c1)sc1c(-c3nc(-c4cc5c6ccccc6c6ccccc6c5c5ccccc45)nc(-c4cccc5c4sc4ccccc45)n3)cccc12.

What is the InChIKey of 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine?

The InChIKey is HWRHJBQIERKNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H27N3S2/c1-2-15-30-28(13-1)29-14-3-5-19-34(29)44-35-20-6-4-16-31(35)41(27-40(30)44)49-51-47(38-23-11-21-36-32-17-7-9-25-42(32)53-45(36)38)50-48(52-49)39-24-12-22-37-33-18-8-10-26-43(33)54-46(37)39/h1-27H.

What are the key properties of 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine?

2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine has a molecular weight of 721.91 g/mol, XLogP of 14.22, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-di(dibenzothiophen-4-yl)-6-(21-pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaenyl)-1,3,5-triazine is sourced from PubChem (CID 137393507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).