2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene

C33H36S — CID 142828551

About 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene

2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene (PubChem CID 142828551) has the molecular formula C33H36S and a molecular weight of 464.72 g/mol. Its IUPAC name is 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene.

Molecular Properties

• Compound Name: 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene
• PubChem CID: 142828551
• Molecular Formula: C33H36S
• Molecular Weight: 464.72 g/mol
• Exact Mass: 464.25
• IUPAC Name: 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene
• SMILES: C=C(/C=C\C=C/C)c1ccc(-c2ccc3c(CCCC)c4ccccc4c(CCCC)c3c2)s1
• InChI: InChI=1S/C33H36S/c1-5-8-11-14-24(4)32-21-22-33(34-32)25-19-20-30-26(15-9-6-2)27-17-12-13-18-28(27)29(16-10-7-3)31(30)23-25/h5,8,11-14,17-23H,4,6-7,9-10,15-16H2,1-3H3/b8-5-,14-11-
• InChIKey: KCBILFMEQBARLX-FRAOGEENSA-N
• XLogP: 10.55
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.72
LogP ≤ 5	10.55
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 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene?

The IUPAC name of 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene (CID 142828551) is 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene.

What is the SMILES notation for 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene?

The canonical SMILES for 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene is C=C(/C=C\C=C/C)c1ccc(-c2ccc3c(CCCC)c4ccccc4c(CCCC)c3c2)s1.

What is the InChIKey of 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene?

The InChIKey is KCBILFMEQBARLX-FRAOGEENSA-N. The full InChI is InChI=1S/C33H36S/c1-5-8-11-14-24(4)32-21-22-33(34-32)25-19-20-30-26(15-9-6-2)27-17-12-13-18-28(27)29(16-10-7-3)31(30)23-25/h5,8,11-14,17-23H,4,6-7,9-10,15-16H2,1-3H3/b8-5-,14-11-.

What are the key properties of 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene?

2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene has a molecular weight of 464.72 g/mol, XLogP of 10.55, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,10-dibutylanthracen-2-yl)-5-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]thiophene is sourced from PubChem (CID 142828551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).