4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline

C33H27NS — CID 144816090

About 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline

4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline (PubChem CID 144816090) has the molecular formula C33H27NS and a molecular weight of 469.65 g/mol. Its IUPAC name is 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline.

Molecular Properties

• Compound Name: 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline
• PubChem CID: 144816090
• Molecular Formula: C33H27NS
• Molecular Weight: 469.65 g/mol
• Exact Mass: 469.19
• IUPAC Name: 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline
• SMILES: C=C/C=C\C=C(C)\C=C/c1cc(-c2cccc(-c3ccc4sc5ccccc5c4c3)c2)ccc1N
• InChI: InChI=1S/C33H27NS/c1-3-4-5-9-23(2)14-15-28-21-26(16-18-31(28)34)24-10-8-11-25(20-24)27-17-19-33-30(22-27)29-12-6-7-13-32(29)35-33/h3-22H,1,34H2,2H3/b5-4-,15-14-,23-9+
• InChIKey: BTCFMUWHSGJMGE-JJQFOEDKSA-N
• XLogP: 9.67
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.65
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline?

The IUPAC name of 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline (CID 144816090) is 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline.

What is the SMILES notation for 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline?

The canonical SMILES for 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline is C=C/C=C\C=C(C)\C=C/c1cc(-c2cccc(-c3ccc4sc5ccccc5c4c3)c2)ccc1N.

What is the InChIKey of 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline?

The InChIKey is BTCFMUWHSGJMGE-JJQFOEDKSA-N. The full InChI is InChI=1S/C33H27NS/c1-3-4-5-9-23(2)14-15-28-21-26(16-18-31(28)34)24-10-8-11-25(20-24)27-17-19-33-30(22-27)29-12-6-7-13-32(29)35-33/h3-22H,1,34H2,2H3/b5-4-,15-14-,23-9+.

What are the key properties of 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline?

4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline has a molecular weight of 469.65 g/mol, XLogP of 9.67, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-dibenzothiophen-2-ylphenyl)-2-[(1Z,3E,5Z)-3-methylocta-1,3,5,7-tetraenyl]aniline is sourced from PubChem (CID 144816090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).