3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran

C40H26O — CID 146609390

About 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran

3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran (PubChem CID 146609390) has the molecular formula C40H26O and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 146609390
• Molecular Formula: C40H26O
• Molecular Weight: 522.65 g/mol
• Exact Mass: 522.20
• IUPAC Name: 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran
• SMILES: C1=CC2C3C=CC1c1ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)cc1C23
• InChI: InChI=1S/C40H26O/c1-3-10-31-29(8-1)38(24-15-17-26-23-13-19-33-34(20-14-23)40(33)35(26)21-24)30-9-2-4-11-32(30)39(31)25-16-18-28-27-7-5-6-12-36(27)41-37(28)22-25/h1-23,33-34,40H
• InChIKey: LAILVWVCAAKWQV-UHFFFAOYSA-N
• XLogP: 10.78
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.65
LogP ≤ 5	10.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran (CID 146609390) is 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran.

What is the SMILES notation for 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran?

The canonical SMILES for 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran is C1=CC2C3C=CC1c1ccc(-c4c5ccccc5c(-c5ccc6c(c5)oc5ccccc56)c5ccccc45)cc1C23.

What is the InChIKey of 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran?

The InChIKey is LAILVWVCAAKWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26O/c1-3-10-31-29(8-1)38(24-15-17-26-23-13-19-33-34(20-14-23)40(33)35(26)21-24)30-9-2-4-11-32(30)39(31)25-16-18-28-27-7-5-6-12-36(27)41-37(28)22-25/h1-23,33-34,40H.

What are the key properties of 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran?

3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 522.65 g/mol, XLogP of 10.78, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-(5-tetracyclo[7.3.2.02,12.03,8]tetradeca-3(8),4,6,10,13-pentaenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 146609390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).