4-dibenzofuran-1-yl-2-(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)quinazoline

C42H24N2O — CID 167087660

About 4-dibenzofuran-1-yl-2-(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)quinazoline

4-dibenzofuran-1-yl-2-(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)quinazoline (PubChem CID 167087660) has the molecular formula C42H24N2O and a molecular weight of 572.67 g/mol. Its IUPAC name is 4-dibenzofuran-1-yl-2-(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)quinazoline.

Molecular Properties

• Compound Name: 4-dibenzofuran-1-yl-2-(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)quinazoline
• PubChem CID: 167087660
• Molecular Formula: C42H24N2O
• Molecular Weight: 572.67 g/mol
• Exact Mass: 572.19
• IUPAC Name: 4-dibenzofuran-1-yl-2-(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)quinazoline
• SMILES: c1ccc2c(c1)ccc1c2ccc2c(-c3nc(-c4cccc5oc6ccccc6c45)c4ccccc4n3)cc3ccccc3c21
• InChI: InChI=1S/C42H24N2O/c1-3-12-27-25(10-1)20-21-30-29(27)22-23-31-35(24-26-11-2-4-13-28(26)39(30)31)42-43-36-17-7-5-14-32(36)41(44-42)34-16-9-19-38-40(34)33-15-6-8-18-37(33)45-38/h1-24H
• InChIKey: XQZZQZQZNLCLPG-UHFFFAOYSA-N
• XLogP: 11.48
• TPSA: 38.92 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.67
LogP ≤ 5	11.48
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-2-(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)quinazoline?

The IUPAC name of 4-dibenzofuran-1-yl-2-(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)quinazoline (CID 167087660) is 4-dibenzofuran-1-yl-2-(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)quinazoline.

What is the SMILES notation for 4-dibenzofuran-1-yl-2-(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)quinazoline?

The canonical SMILES for 4-dibenzofuran-1-yl-2-(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)quinazoline is c1ccc2c(c1)ccc1c2ccc2c(-c3nc(-c4cccc5oc6ccccc6c45)c4ccccc4n3)cc3ccccc3c21.

What is the InChIKey of 4-dibenzofuran-1-yl-2-(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)quinazoline?

The InChIKey is XQZZQZQZNLCLPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N2O/c1-3-12-27-25(10-1)20-21-30-29(27)22-23-31-35(24-26-11-2-4-13-28(26)39(30)31)42-43-36-17-7-5-14-32(36)41(44-42)34-16-9-19-38-40(34)33-15-6-8-18-37(33)45-38/h1-24H.

What are the key properties of 4-dibenzofuran-1-yl-2-(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)quinazoline?

4-dibenzofuran-1-yl-2-(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)quinazoline has a molecular weight of 572.67 g/mol, XLogP of 11.48, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-dibenzofuran-1-yl-2-(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)quinazoline is sourced from PubChem (CID 167087660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).