1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene

C34H6F14 — CID 102086543

About 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene

1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene (PubChem CID 102086543) has the molecular formula C34H6F14 and a molecular weight of 680.39 g/mol. Its IUPAC name is 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene.

Molecular Properties

• Compound Name: 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene
• PubChem CID: 102086543
• Molecular Formula: C34H6F14
• Molecular Weight: 680.39 g/mol
• Exact Mass: 680.02
• IUPAC Name: 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene
• SMILES: Fc1c(F)c(F)c2c(F)c(C#Cc3ccc4cc(C#Cc5c(F)c(F)c6c(F)c(F)c(F)c(F)c6c5F)ccc4c3)c(F)c(F)c2c1F
• InChI: InChI=1S/C34H6F14/c35-21-15(23(37)25(39)19-17(21)27(41)31(45)33(47)29(19)43)7-3-11-1-5-13-10-12(2-6-14(13)9-11)4-8-16-22(36)18-20(26(40)24(16)38)30(44)34(48)32(46)28(18)42/h1-2,5-6,9-10H
• InChIKey: GQDJMYPEFDGQEG-UHFFFAOYSA-N
• XLogP: 9.89
• TPSA: 0.00 Ų
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.39
LogP ≤ 5	9.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene?

The IUPAC name of 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene (CID 102086543) is 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene.

What is the SMILES notation for 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene?

The canonical SMILES for 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene is Fc1c(F)c(F)c2c(F)c(C#Cc3ccc4cc(C#Cc5c(F)c(F)c6c(F)c(F)c(F)c(F)c6c5F)ccc4c3)c(F)c(F)c2c1F.

What is the InChIKey of 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene?

The InChIKey is GQDJMYPEFDGQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H6F14/c35-21-15(23(37)25(39)19-17(21)27(41)31(45)33(47)29(19)43)7-3-11-1-5-13-10-12(2-6-14(13)9-11)4-8-16-22(36)18-20(26(40)24(16)38)30(44)34(48)32(46)28(18)42/h1-2,5-6,9-10H.

What are the key properties of 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene?

1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene has a molecular weight of 680.39 g/mol, XLogP of 9.89, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,5,6,8-heptafluoro-7-[2-[6-[2-(1,3,4,5,6,7,8-heptafluoronaphthalen-2-yl)ethynyl]naphthalen-2-yl]ethynyl]naphthalene is sourced from PubChem (CID 102086543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).