4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine

C55H48F2N2OS — CID 153309694

About 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine

4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine (PubChem CID 153309694) has the molecular formula C55H48F2N2OS and a molecular weight of 823.06 g/mol. Its IUPAC name is 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine.

Molecular Properties

• Compound Name: 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine
• PubChem CID: 153309694
• Molecular Formula: C55H48F2N2OS
• Molecular Weight: 823.06 g/mol
• Exact Mass: 822.35
• IUPAC Name: 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine
• SMILES: [C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)s4)ccc2-3)cc1)c1ccnc(-c2cccc(F)c2F)c1
• InChI: InChI=1S/C55H48F2N2OS/c1-5-6-7-8-9-10-11-12-32-60-43-24-20-39(21-25-43)52-28-29-53(61-52)42-23-27-45-44-26-22-40(34-47(44)55(2,3)48(45)35-42)38-18-16-37(17-19-38)33-50(58-4)41-30-31-59-51(36-41)46-14-13-15-49(56)54(46)57/h5,13-31,33-36H,1,6-12,32H2,2-3H3/b50-33-
• InChIKey: RYPIKNGHJHKDFE-LNTFTDIZSA-N
• XLogP: 16.11
• TPSA: 26.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 16
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.06
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine?

The IUPAC name of 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine (CID 153309694) is 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine.

What is the SMILES notation for 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine?

The canonical SMILES for 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine is [C-]#[N+]/C(=C\c1ccc(-c2ccc3c(c2)C(C)(C)c2cc(-c4ccc(-c5ccc(OCCCCCCCCC=C)cc5)s4)ccc2-3)cc1)c1ccnc(-c2cccc(F)c2F)c1.

What is the InChIKey of 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine?

The InChIKey is RYPIKNGHJHKDFE-LNTFTDIZSA-N. The full InChI is InChI=1S/C55H48F2N2OS/c1-5-6-7-8-9-10-11-12-32-60-43-24-20-39(21-25-43)52-28-29-53(61-52)42-23-27-45-44-26-22-40(34-47(44)55(2,3)48(45)35-42)38-18-16-37(17-19-38)33-50(58-4)41-30-31-59-51(36-41)46-14-13-15-49(56)54(46)57/h5,13-31,33-36H,1,6-12,32H2,2-3H3/b50-33-.

What are the key properties of 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine?

4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine has a molecular weight of 823.06 g/mol, XLogP of 16.11, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine is sourced from PubChem (CID 153309694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).