5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene

C29H17F2NS — CID 176768016

About 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene

5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene (PubChem CID 176768016) has the molecular formula C29H17F2NS and a molecular weight of 449.53 g/mol. Its IUPAC name is 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene.

Molecular Properties

• Compound Name: 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
• PubChem CID: 176768016
• Molecular Formula: C29H17F2NS
• Molecular Weight: 449.53 g/mol
• Exact Mass: 449.10
• IUPAC Name: 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
• SMILES: Fc1cc(C#Cc2ccc(C#Cc3ccc(CC4CC4)cc3)cc2)cc(F)c1C#CN=C=S
• InChI: InChI=1S/C29H17F2NS/c30-28-18-26(19-29(31)27(28)15-16-32-20-33)14-9-22-4-1-21(2-5-22)3-6-23-7-10-24(11-8-23)17-25-12-13-25/h1-2,4-5,7-8,10-11,18-19,25H,12-13,17H2
• InChIKey: AUMWQZZTFBKBON-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.53
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?

The IUPAC name of 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene (CID 176768016) is 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene.

What is the SMILES notation for 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?

The canonical SMILES for 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene is Fc1cc(C#Cc2ccc(C#Cc3ccc(CC4CC4)cc3)cc2)cc(F)c1C#CN=C=S.

What is the InChIKey of 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?

The InChIKey is AUMWQZZTFBKBON-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H17F2NS/c30-28-18-26(19-29(31)27(28)15-16-32-20-33)14-9-22-4-1-21(2-5-22)3-6-23-7-10-24(11-8-23)17-25-12-13-25/h1-2,4-5,7-8,10-11,18-19,25H,12-13,17H2.

What are the key properties of 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?

5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene has a molecular weight of 449.53 g/mol, XLogP of 6.13, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene is sourced from PubChem (CID 176768016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).