9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole

C43H30S — CID 118629813

About 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole

9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole (PubChem CID 118629813) has the molecular formula C43H30S and a molecular weight of 578.78 g/mol. Its IUPAC name is 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole.

Molecular Properties

• Compound Name: 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole
• PubChem CID: 118629813
• Molecular Formula: C43H30S
• Molecular Weight: 578.78 g/mol
• Exact Mass: 578.21
• IUPAC Name: 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole
• SMILES: C=C/C=C(\C=C/C)c1c2ccccc2c(-c2ccccc2)c2ccc(-c3ccc4c(c3)sc3ccc5ccccc5c34)cc12
• InChI: InChI=1S/C43H30S/c1-3-12-29(13-4-2)42-35-19-11-10-18-34(35)41(30-15-6-5-7-16-30)36-23-20-31(26-38(36)42)32-21-24-37-40(27-32)44-39-25-22-28-14-8-9-17-33(28)43(37)39/h3-27H,1H2,2H3/b13-4-,29-12+
• InChIKey: SWOGOPQMOWZAGC-FGSPHUKASA-N
• XLogP: 12.99
• TPSA: 0.00 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.78
LogP ≤ 5	12.99
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 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole?

The IUPAC name of 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole (CID 118629813) is 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole.

What is the SMILES notation for 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole?

The canonical SMILES for 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole is C=C/C=C(\C=C/C)c1c2ccccc2c(-c2ccccc2)c2ccc(-c3ccc4c(c3)sc3ccc5ccccc5c34)cc12.

What is the InChIKey of 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole?

The InChIKey is SWOGOPQMOWZAGC-FGSPHUKASA-N. The full InChI is InChI=1S/C43H30S/c1-3-12-29(13-4-2)42-35-19-11-10-18-34(35)41(30-15-6-5-7-16-30)36-23-20-31(26-38(36)42)32-21-24-37-40(27-32)44-39-25-22-28-14-8-9-17-33(28)43(37)39/h3-27H,1H2,2H3/b13-4-,29-12+.

What are the key properties of 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole?

9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole has a molecular weight of 578.78 g/mol, XLogP of 12.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[9-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-10-phenylanthracen-2-yl]naphtho[2,1-b][1]benzothiole is sourced from PubChem (CID 118629813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).