2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine

C49H29N3S — CID 167087558

About 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine

2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine (PubChem CID 167087558) has the molecular formula C49H29N3S and a molecular weight of 691.86 g/mol. Its IUPAC name is 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
• PubChem CID: 167087558
• Molecular Formula: C49H29N3S
• Molecular Weight: 691.86 g/mol
• Exact Mass: 691.21
• IUPAC Name: 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3cccc(-c4cc5ccc6ccccc6c5c5ccc6ccccc6c45)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1
• InChI: InChI=1S/C49H29N3S/c1-2-14-32(15-3-1)47-50-48(52-49(51-47)41-22-11-21-39-38-20-8-9-23-43(38)53-46(39)41)35-17-10-16-33(28-35)42-29-34-25-24-30-12-4-6-18-36(30)44(34)40-27-26-31-13-5-7-19-37(31)45(40)42/h1-29H
• InChIKey: PCPKHGABKIARDC-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 38.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	691.86
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine?

The IUPAC name of 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine (CID 167087558) is 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine.

What is the SMILES notation for 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine?

The canonical SMILES for 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine is c1ccc(-c2nc(-c3cccc(-c4cc5ccc6ccccc6c5c5ccc6ccccc6c45)c3)nc(-c3cccc4c3sc3ccccc34)n2)cc1.

What is the InChIKey of 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine?

The InChIKey is PCPKHGABKIARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3S/c1-2-14-32(15-3-1)47-50-48(52-49(51-47)41-22-11-21-39-38-20-8-9-23-43(38)53-46(39)41)35-17-10-16-33(28-35)42-29-34-25-24-30-12-4-6-18-36(30)44(34)40-27-26-31-13-5-7-19-37(31)45(40)42/h1-29H.

What are the key properties of 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine?

2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine has a molecular weight of 691.86 g/mol, XLogP of 13.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzothiophen-4-yl-4-[3-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)phenyl]-6-phenyl-1,3,5-triazine is sourced from PubChem (CID 167087558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).