4-dibenzofuran-1-yl-7-(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-phenylquinazoline

C48H28N2O — CID 167087633

About 4-dibenzofuran-1-yl-7-(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-phenylquinazoline

4-dibenzofuran-1-yl-7-(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-phenylquinazoline (PubChem CID 167087633) has the molecular formula C48H28N2O and a molecular weight of 648.77 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-7-(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-phenylquinazoline.

Molecular Properties

• Compound Name: 4-dibenzofuran-1-yl-7-(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-phenylquinazoline
• PubChem CID: 167087633
• Molecular Formula: C48H28N2O
• Molecular Weight: 648.77 g/mol
• Exact Mass: 648.22
• IUPAC Name: 4-dibenzofuran-1-yl-7-(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-phenylquinazoline
• SMILES: c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)c3ccc(-c4cc5ccccc5c5c4ccc4c6ccccc6ccc45)cc3n2)cc1
• InChI: InChI=1S/C48H28N2O/c1-2-12-30(13-3-1)48-49-42-28-32(22-24-38(42)47(50-48)40-18-10-20-44-46(40)39-17-8-9-19-43(39)51-44)41-27-31-14-5-7-16-34(31)45-36-23-21-29-11-4-6-15-33(29)35(36)25-26-37(41)45/h1-28H
• InChIKey: IJKMKZPMDCVVHQ-UHFFFAOYSA-N
• XLogP: 13.14
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.77
LogP ≤ 5	13.14
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 4-dibenzofuran-1-yl-7-(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-phenylquinazoline?

The IUPAC name of 4-dibenzofuran-1-yl-7-(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-phenylquinazoline (CID 167087633) is 4-dibenzofuran-1-yl-7-(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-phenylquinazoline.

What is the SMILES notation for 4-dibenzofuran-1-yl-7-(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-phenylquinazoline?

The canonical SMILES for 4-dibenzofuran-1-yl-7-(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-phenylquinazoline is c1ccc(-c2nc(-c3cccc4oc5ccccc5c34)c3ccc(-c4cc5ccccc5c5c4ccc4c6ccccc6ccc45)cc3n2)cc1.

What is the InChIKey of 4-dibenzofuran-1-yl-7-(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-phenylquinazoline?

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

What are the key properties of 4-dibenzofuran-1-yl-7-(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-phenylquinazoline?

4-dibenzofuran-1-yl-7-(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-phenylquinazoline has a molecular weight of 648.77 g/mol, XLogP of 13.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-1-yl-7-(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-phenylquinazoline is sourced from PubChem (CID 167087633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).