(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane

C38H8BF17O2 — CID 141045206

About (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane (PubChem CID 141045206) has the molecular formula C38H8BF17O2 and a molecular weight of 830.26 g/mol. Its IUPAC name is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane.

Molecular Properties

• Compound Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane
• PubChem CID: 141045206
• Molecular Formula: C38H8BF17O2
• Molecular Weight: 830.26 g/mol
• Exact Mass: 830.03
• IUPAC Name: (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane
• SMILES: Fc1c(F)c(F)c2c(F)c3c(F)cccc3cc2c1OB(Oc1c(F)c(F)c(F)c2c(F)c3c(F)cccc3cc12)c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12
• InChI: InChI=1S/C38H8BF17O2/c40-13-5-1-3-9-7-11-17(22(42)15(9)13)24(44)33(53)35(55)37(11)57-39(21-19-20(27(47)30(50)29(21)49)28(48)32(52)31(51)26(19)46)58-38-12-8-10-4-2-6-14(41)16(10)23(43)18(12)25(45)34(54)36(38)56/h1-8H
• InChIKey: RRFHMQPVXIYYIU-UHFFFAOYSA-N
• XLogP: 11.67
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.26
LogP ≤ 5	11.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane?

The IUPAC name of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane (CID 141045206) is (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane.

What is the SMILES notation for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane?

The canonical SMILES for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane is Fc1c(F)c(F)c2c(F)c3c(F)cccc3cc2c1OB(Oc1c(F)c(F)c(F)c2c(F)c3c(F)cccc3cc12)c1c(F)c(F)c(F)c2c(F)c(F)c(F)c(F)c12.

What is the InChIKey of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane?

The InChIKey is RRFHMQPVXIYYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H8BF17O2/c40-13-5-1-3-9-7-11-17(22(42)15(9)13)24(44)33(53)35(55)37(11)57-39(21-19-20(27(47)30(50)29(21)49)28(48)32(52)31(51)26(19)46)58-38-12-8-10-4-2-6-14(41)16(10)23(43)18(12)25(45)34(54)36(38)56/h1-8H.

What are the key properties of (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane?

(2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane has a molecular weight of 830.26 g/mol, XLogP of 11.67, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6,7,8-heptafluoronaphthalen-1-yl)-bis[(2,3,4,5,10-pentafluoroanthracen-1-yl)oxy]borane is sourced from PubChem (CID 141045206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).