6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran

C37H26O — CID 166843978

About 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran

6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran (PubChem CID 166843978) has the molecular formula C37H26O and a molecular weight of 486.61 g/mol. Its IUPAC name is 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran.

Molecular Properties

• Compound Name: 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran
• PubChem CID: 166843978
• Molecular Formula: C37H26O
• Molecular Weight: 486.61 g/mol
• Exact Mass: 486.20
• IUPAC Name: 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran
• SMILES: C=C/C=C\c1c(C)ccc2c1oc1cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c12
• InChI: InChI=1S/C37H26O/c1-3-4-15-26-24(2)22-23-32-36-31(20-12-21-33(36)38-37(26)32)35-29-18-10-8-16-27(29)34(25-13-6-5-7-14-25)28-17-9-11-19-30(28)35/h3-23H,1H2,2H3/b15-4-
• InChIKey: YQPVSSYXMKCOGB-TVPGTPATSA-N
• XLogP: 10.73
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.61
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran?

The IUPAC name of 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran (CID 166843978) is 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran.

What is the SMILES notation for 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran?

The canonical SMILES for 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran is C=C/C=C\c1c(C)ccc2c1oc1cccc(-c3c4ccccc4c(-c4ccccc4)c4ccccc34)c12.

What is the InChIKey of 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran?

The InChIKey is YQPVSSYXMKCOGB-TVPGTPATSA-N. The full InChI is InChI=1S/C37H26O/c1-3-4-15-26-24(2)22-23-32-36-31(20-12-21-33(36)38-37(26)32)35-29-18-10-8-16-27(29)34(25-13-6-5-7-14-25)28-17-9-11-19-30(28)35/h3-23H,1H2,2H3/b15-4-.

What are the key properties of 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran?

6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran has a molecular weight of 486.61 g/mol, XLogP of 10.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(1Z)-buta-1,3-dienyl]-7-methyl-1-(10-phenylanthracen-9-yl)dibenzofuran is sourced from PubChem (CID 166843978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).