6-(10-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)-2,3-diphenylquinoxaline

C42H26N2 — CID 167087449

About 6-(10-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)-2,3-diphenylquinoxaline

6-(10-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)-2,3-diphenylquinoxaline (PubChem CID 167087449) has the molecular formula C42H26N2 and a molecular weight of 558.68 g/mol. Its IUPAC name is 6-(10-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)-2,3-diphenylquinoxaline.

Molecular Properties

• Compound Name: 6-(10-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)-2,3-diphenylquinoxaline
• PubChem CID: 167087449
• Molecular Formula: C42H26N2
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.21
• IUPAC Name: 6-(10-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)-2,3-diphenylquinoxaline
• SMILES: c1ccc(-c2nc3ccc(-c4cc5ccccc5c5c4ccc4c6ccccc6ccc45)cc3nc2-c2ccccc2)cc1
• InChI: InChI=1S/C42H26N2/c1-3-12-28(13-4-1)41-42(29-14-5-2-6-15-29)44-39-26-31(20-24-38(39)43-41)37-25-30-16-8-10-18-33(30)40-35-21-19-27-11-7-9-17-32(27)34(35)22-23-36(37)40/h1-26H
• InChIKey: SDSCJVBZUVGZSO-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(10-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)-2,3-diphenylquinoxaline?

The IUPAC name of 6-(10-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)-2,3-diphenylquinoxaline (CID 167087449) is 6-(10-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)-2,3-diphenylquinoxaline.

What is the SMILES notation for 6-(10-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)-2,3-diphenylquinoxaline?

The canonical SMILES for 6-(10-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)-2,3-diphenylquinoxaline is c1ccc(-c2nc3ccc(-c4cc5ccccc5c5c4ccc4c6ccccc6ccc45)cc3nc2-c2ccccc2)cc1.

What is the InChIKey of 6-(10-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)-2,3-diphenylquinoxaline?

The InChIKey is SDSCJVBZUVGZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H26N2/c1-3-12-28(13-4-1)41-42(29-14-5-2-6-15-29)44-39-26-31(20-24-38(39)43-41)37-25-30-16-8-10-18-33(30)40-35-21-19-27-11-7-9-17-32(27)34(35)22-23-36(37)40/h1-26H.

What are the key properties of 6-(10-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)-2,3-diphenylquinoxaline?

6-(10-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)-2,3-diphenylquinoxaline has a molecular weight of 558.68 g/mol, XLogP of 11.24, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(10-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)-2,3-diphenylquinoxaline is sourced from PubChem (CID 167087449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).