4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline

C132H80N6O — CID 167640676

About 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline

4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline (PubChem CID 167640676) has the molecular formula C132H80N6O and a molecular weight of 1766.13 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline.

Molecular Properties

• Compound Name: 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline
• PubChem CID: 167640676
• Molecular Formula: C132H80N6O
• Molecular Weight: 1766.13 g/mol
• Exact Mass: 1764.64
• IUPAC Name: 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline
• SMILES: c1ccc(-c2cccc(-c3nc4ccccc4nc3-c3cc4ccc5ccccc5c4c4ccc5ccccc5c34)c2)cc1.c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)c3ccc(-c4ccc5c(ccc6ccc7c8ccccc8ccc7c65)c4)cc3n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3ccc(-c4ccc5c(ccc6ccc7c8ccccc8ccc7c65)c4)cc3n2)cc1
• InChI: InChI=1S/C48H28N2O.2C42H26N2/c1-2-10-31(11-3-1)48-49-42-28-33(22-26-39(42)47(50-48)41-14-8-16-44-46(41)40-13-6-7-15-43(40)51-44)32-21-23-36-34(27-32)18-17-30-20-24-37-35-12-5-4-9-29(35)19-25-38(37)45(30)36;1-3-10-29(11-4-1)41-38-24-20-32(26-39(38)43-42(44-41)30-12-5-2-6-13-30)31-19-21-35-33(25-31)16-15-28-18-22-36-34-14-8-7-9-27(34)17-23-37(36)40(28)35;1-2-11-27(12-3-1)30-15-10-16-32(25-30)41-42(44-38-20-9-8-19-37(38)43-41)36-26-31-22-21-28-13-4-6-17-33(28)39(31)35-24-23-29-14-5-7-18-34(29)40(35)36/h1-28H;2*1-26H
• InChIKey: PCUUGJJACQJLHT-UHFFFAOYSA-N
• XLogP: 35.63
• TPSA: 90.48 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1766.13
LogP ≤ 5	35.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline?

The IUPAC name of 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline (CID 167640676) is 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline.

What is the SMILES notation for 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline?

The canonical SMILES for 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline is c1ccc(-c2cccc(-c3nc4ccccc4nc3-c3cc4ccc5ccccc5c4c4ccc5ccccc5c34)c2)cc1.c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)c3ccc(-c4ccc5c(ccc6ccc7c8ccccc8ccc7c65)c4)cc3n2)cc1.c1ccc(-c2nc(-c3ccccc3)c3ccc(-c4ccc5c(ccc6ccc7c8ccccc8ccc7c65)c4)cc3n2)cc1.

What is the InChIKey of 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline?

The InChIKey is PCUUGJJACQJLHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28N2O.2C42H26N2/c1-2-10-31(11-3-1)48-49-42-28-33(22-26-39(42)47(50-48)41-14-8-16-44-46(41)40-13-6-7-15-43(40)51-44)32-21-23-36-34(27-32)18-17-30-20-24-37-35-12-5-4-9-29(35)19-25-38(37)45(30)36;1-3-10-29(11-4-1)41-38-24-20-32(26-39(38)43-42(44-41)30-12-5-2-6-13-30)31-19-21-35-33(25-31)16-15-28-18-22-36-34-14-8-7-9-27(34)17-23-37(36)40(28)35;1-2-11-27(12-3-1)30-15-10-16-32(25-30)41-42(44-38-20-9-8-19-37(38)43-41)36-26-31-22-21-28-13-4-6-17-33(28)39(31)35-24-23-29-14-5-7-18-34(29)40(35)36/h1-28H;2*1-26H.

What are the key properties of 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline?

4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline has a molecular weight of 1766.13 g/mol, XLogP of 35.63, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-1-yl-7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2-phenylquinazoline;7-(6-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3(8),4,6,9,12,15,17,19,21-undecaenyl)-2,4-diphenylquinazoline;2-(13-pentacyclo[12.8.0.02,11.03,8.015,20]docosa-1,3,5,7,9,11,13,15,17,19,21-undecaenyl)-3-(3-phenylphenyl)quinoxaline is sourced from PubChem (CID 167640676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).