(Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile

C54H47N3OS — CID 143793396

About (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile

(Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile (PubChem CID 143793396) has the molecular formula C54H47N3OS and a molecular weight of 786.06 g/mol. Its IUPAC name is (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile
• PubChem CID: 143793396
• Molecular Formula: C54H47N3OS
• Molecular Weight: 786.06 g/mol
• Exact Mass: 785.34
• IUPAC Name: (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile
• SMILES: CCCCCCc1cc(-c2cc(N(c3ccc(C)cc3)c3cccc4ccccc34)cc(N(c3ccc(C)cc3)c3cccc4ccccc34)c2)sc1/C=C(/C#N)C=O
• InChI: InChI=1S/C54H47N3OS/c1-4-5-6-7-16-43-34-54(59-53(43)31-40(36-55)37-58)44-32-47(56(45-27-23-38(2)24-28-45)51-21-12-17-41-14-8-10-19-49(41)51)35-48(33-44)57(46-29-25-39(3)26-30-46)52-22-13-18-42-15-9-11-20-50(42)52/h8-15,17-35,37H,4-7,16H2,1-3H3/b40-31-
• InChIKey: LEFBWSVHGSVPNH-JLQWMSMUSA-N
• XLogP: 15.51
• TPSA: 47.34 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	786.06
LogP ≤ 5	15.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile?

The IUPAC name of (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile (CID 143793396) is (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile.

What is the SMILES notation for (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile?

The canonical SMILES for (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile is CCCCCCc1cc(-c2cc(N(c3ccc(C)cc3)c3cccc4ccccc34)cc(N(c3ccc(C)cc3)c3cccc4ccccc34)c2)sc1/C=C(/C#N)C=O.

What is the InChIKey of (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile?

The InChIKey is LEFBWSVHGSVPNH-JLQWMSMUSA-N. The full InChI is InChI=1S/C54H47N3OS/c1-4-5-6-7-16-43-34-54(59-53(43)31-40(36-55)37-58)44-32-47(56(45-27-23-38(2)24-28-45)51-21-12-17-41-14-8-10-19-49(41)51)35-48(33-44)57(46-29-25-39(3)26-30-46)52-22-13-18-42-15-9-11-20-50(42)52/h8-15,17-35,37H,4-7,16H2,1-3H3/b40-31-.

What are the key properties of (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile?

(Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile has a molecular weight of 786.06 g/mol, XLogP of 15.51, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[5-[3,5-bis(4-methyl-N-naphthalen-1-ylanilino)phenyl]-3-hexylthiophen-2-yl]-2-formylprop-2-enenitrile is sourced from PubChem (CID 143793396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).