9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

C46H30O2 — CID 88995291

About 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran

9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (PubChem CID 88995291) has the molecular formula C46H30O2 and a molecular weight of 614.74 g/mol. Its IUPAC name is 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

Molecular Properties

• Compound Name: 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• PubChem CID: 88995291
• Molecular Formula: C46H30O2
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.22
• IUPAC Name: 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran
• SMILES: C1=CC2=C(C=CC3Oc4cc(-c5c6ccccc6c(-c6ccc7c(c6)oc6ccc8ccccc8c67)c6ccccc56)ccc4C23)CC1
• InChI: InChI=1S/C46H30O2/c1-3-11-31-27(9-1)19-23-39-45(31)37-21-17-29(25-41(37)47-39)43-33-13-5-7-15-35(33)44(36-16-8-6-14-34(36)43)30-18-22-38-42(26-30)48-40-24-20-28-10-2-4-12-32(28)46(38)40/h1,3-9,11-26,40,46H,2,10H2
• InChIKey: SNIXHSFTXRULME-UHFFFAOYSA-N
• XLogP: 12.44
• TPSA: 22.37 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	12.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The IUPAC name of 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran (CID 88995291) is 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran.

What is the SMILES notation for 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The canonical SMILES for 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is C1=CC2=C(C=CC3Oc4cc(-c5c6ccccc6c(-c6ccc7c(c6)oc6ccc8ccccc8c67)c6ccccc56)ccc4C23)CC1.

What is the InChIKey of 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

The InChIKey is SNIXHSFTXRULME-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30O2/c1-3-11-31-27(9-1)19-23-39-45(31)37-21-17-29(25-41(37)47-39)43-33-13-5-7-15-35(33)44(36-16-8-6-14-34(36)43)30-18-22-38-42(26-30)48-40-24-20-28-10-2-4-12-32(28)46(38)40/h1,3-9,11-26,40,46H,2,10H2.

What are the key properties of 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran?

9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran has a molecular weight of 614.74 g/mol, XLogP of 12.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[10-(3,4,6a,11b-tetrahydronaphtho[2,1-b][1]benzofuran-9-yl)anthracen-9-yl]naphtho[2,1-b][1]benzofuran is sourced from PubChem (CID 88995291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).