6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

C30H21F6NS — CID 169279769

About 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene

6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (PubChem CID 169279769) has the molecular formula C30H21F6NS and a molecular weight of 541.56 g/mol. Its IUPAC name is 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 169279769
• Molecular Formula: C30H21F6NS
• Molecular Weight: 541.56 g/mol
• Exact Mass: 541.13
• IUPAC Name: 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCC1CCc2c(cc(F)c(C#Cc3cc(F)c(/C=C/c4cc(F)c(N=C=S)c(F)c4)c(F)c3)c2F)C1
• InChI: InChI=1S/C30H21F6NS/c1-2-3-17-4-7-21-20(10-17)15-26(33)23(29(21)36)9-6-18-11-24(31)22(25(32)12-18)8-5-19-13-27(34)30(37-16-38)28(35)14-19/h5,8,11-15,17H,2-4,7,10H2,1H3/b8-5+
• InChIKey: RDNKWBSNSISZAY-VMPITWQZSA-N
• XLogP: 8.73
• TPSA: 12.36 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.56
LogP ≤ 5	8.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', '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 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene (CID 169279769) is 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is CCCC1CCc2c(cc(F)c(C#Cc3cc(F)c(/C=C/c4cc(F)c(N=C=S)c(F)c4)c(F)c3)c2F)C1.

What is the InChIKey of 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

The InChIKey is RDNKWBSNSISZAY-VMPITWQZSA-N. The full InChI is InChI=1S/C30H21F6NS/c1-2-3-17-4-7-21-20(10-17)15-26(33)23(29(21)36)9-6-18-11-24(31)22(25(32)12-18)8-5-19-13-27(34)30(37-16-38)28(35)14-19/h5,8,11-15,17H,2-4,7,10H2,1H3/b8-5+.

What are the key properties of 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene?

6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene has a molecular weight of 541.56 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[4-[(E)-2-(3,5-difluoro-4-isothiocyanatophenyl)ethenyl]-3,5-difluorophenyl]ethynyl]-5,7-difluoro-2-propyl-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 169279769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).