4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene

C43H34S — CID 146269845

About 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene

4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene (PubChem CID 146269845) has the molecular formula C43H34S and a molecular weight of 582.81 g/mol. Its IUPAC name is 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene.

Molecular Properties

• Compound Name: 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene
• PubChem CID: 146269845
• Molecular Formula: C43H34S
• Molecular Weight: 582.81 g/mol
• Exact Mass: 582.24
• IUPAC Name: 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene
• SMILES: C=C/C=C\C(=C)c1c2c(c(-c3cccc4c3sc3c(-c5ccc(/C=C\C=C/C)cc5)cccc34)c3ccccc13)CCC=C2
• InChI: InChI=1S/C43H34S/c1-4-6-8-16-30-25-27-31(28-26-30)32-21-13-22-37-38-23-14-24-39(43(38)44-42(32)37)41-35-19-11-9-17-33(35)40(29(3)15-7-5-2)34-18-10-12-20-36(34)41/h4-11,13-19,21-28H,2-3,12,20H2,1H3/b6-4-,15-7-,16-8-
• InChIKey: FVNJAXQPVUHCRL-NWZFNSCVSA-N
• XLogP: 12.85
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.81
LogP ≤ 5	12.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene?

The IUPAC name of 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene (CID 146269845) is 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene.

What is the SMILES notation for 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene?

The canonical SMILES for 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene is C=C/C=C\C(=C)c1c2c(c(-c3cccc4c3sc3c(-c5ccc(/C=C\C=C/C)cc5)cccc34)c3ccccc13)CCC=C2.

What is the InChIKey of 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene?

The InChIKey is FVNJAXQPVUHCRL-NWZFNSCVSA-N. The full InChI is InChI=1S/C43H34S/c1-4-6-8-16-30-25-27-31(28-26-30)32-21-13-22-37-38-23-14-24-39(43(38)44-42(32)37)41-35-19-11-9-17-33(35)40(29(3)15-7-5-2)34-18-10-12-20-36(34)41/h4-11,13-19,21-28H,2-3,12,20H2,1H3/b6-4-,15-7-,16-8-.

What are the key properties of 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene?

4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene has a molecular weight of 582.81 g/mol, XLogP of 12.85, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[(3Z)-hexa-1,3,5-trien-2-yl]-1,2-dihydroanthracen-9-yl]-6-[4-[(1Z,3Z)-penta-1,3-dienyl]phenyl]dibenzothiophene is sourced from PubChem (CID 146269845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).