3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

C42H35N3O2S — CID 76608055

About 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid

3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (PubChem CID 76608055) has the molecular formula C42H35N3O2S and a molecular weight of 645.83 g/mol. Its IUPAC name is 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

Molecular Properties

• Compound Name: 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
• PubChem CID: 76608055
• Molecular Formula: C42H35N3O2S
• Molecular Weight: 645.83 g/mol
• Exact Mass: 645.24
• IUPAC Name: 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid
• SMILES: [C-]#[N+]C(=Cc1ccc(-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)n2C)s1)C(=O)O
• InChI: InChI=1S/C42H35N3O2S/c1-5-42(6-2)35-25-28(38-22-23-39(44(38)4)40-24-19-32(48-40)27-37(43-3)41(46)47)17-20-33(35)34-21-18-31(26-36(34)42)45(29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-27H,5-6H2,1-2,4H3,(H,46,47)
• InChIKey: PWEJISCPFPCUBS-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 49.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.83
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The IUPAC name of 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid (CID 76608055) is 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid.

What is the SMILES notation for 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The canonical SMILES for 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is [C-]#[N+]C(=Cc1ccc(-c2ccc(-c3ccc4c(c3)C(CC)(CC)c3cc(N(c5ccccc5)c5ccccc5)ccc3-4)n2C)s1)C(=O)O.

What is the InChIKey of 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

The InChIKey is PWEJISCPFPCUBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H35N3O2S/c1-5-42(6-2)35-25-28(38-22-23-39(44(38)4)40-24-19-32(48-40)27-37(43-3)41(46)47)17-20-33(35)34-21-18-31(26-36(34)42)45(29-13-9-7-10-14-29)30-15-11-8-12-16-30/h7-27H,5-6H2,1-2,4H3,(H,46,47).

What are the key properties of 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid?

3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid has a molecular weight of 645.83 g/mol, XLogP of 11.32, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[5-[9,9-diethyl-7-(N-phenylanilino)fluoren-2-yl]-1-methylpyrrol-2-yl]thiophen-2-yl]-2-isocyanoprop-2-enoic acid is sourced from PubChem (CID 76608055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).