4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran

C44H24O2S — CID 174264550

About 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran

4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran (PubChem CID 174264550) has the molecular formula C44H24O2S and a molecular weight of 616.74 g/mol. Its IUPAC name is 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran.

Molecular Properties

• Compound Name: 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran
• PubChem CID: 174264550
• Molecular Formula: C44H24O2S
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.15
• IUPAC Name: 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran
• SMILES: c1ccc2c(c1)oc1cc3ccc(-c4c5ccccc5c(-c5cc6oc7ccccc7c6c6ccsc56)c5ccccc45)cc3cc12
• InChI: InChI=1S/C44H24O2S/c1-3-12-31-29(10-1)41(26-18-17-25-23-39-35(22-27(25)21-26)28-9-5-7-15-37(28)45-39)30-11-2-4-13-32(30)42(31)36-24-40-43(34-19-20-47-44(34)36)33-14-6-8-16-38(33)46-40/h1-24H
• InChIKey: SBBSJQVMEKADFT-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 26.28 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	13.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran?

The IUPAC name of 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran (CID 174264550) is 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran.

What is the SMILES notation for 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran?

The canonical SMILES for 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran is c1ccc2c(c1)oc1cc3ccc(-c4c5ccccc5c(-c5cc6oc7ccccc7c6c6ccsc56)c5ccccc45)cc3cc12.

What is the InChIKey of 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran?

The InChIKey is SBBSJQVMEKADFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24O2S/c1-3-12-31-29(10-1)41(26-18-17-25-23-39-35(22-27(25)21-26)28-9-5-7-15-37(28)45-39)30-11-2-4-13-32(30)42(31)36-24-40-43(34-19-20-47-44(34)36)33-14-6-8-16-38(33)46-40/h1-24H.

What are the key properties of 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran?

4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran has a molecular weight of 616.74 g/mol, XLogP of 13.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(10-naphtho[2,3-b][1]benzofuran-9-ylanthracen-9-yl)-[1]benzothiolo[5,4-b][1]benzofuran is sourced from PubChem (CID 174264550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).