tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane

C30H9BF12 — CID 59658285

IUPACtris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane
SMILESFc1c(F)c(F)c2cc(B(c3ccc4c(F)c(F)c(F)c(F)c4c3)c3ccc4c(F)c(F)c(F)c(F)c4c3)ccc2c1F
InChIInChI=1S/C30H9BF12/c32-19-13-4-1-10(7-16(13)22(35)28(41)25(19)38)31(11-2-5-14-17(8-11)23(36)29(42)26(39)20(14)33)12-3-6-15-18(9-12)24(37)30(43)27(40)21(15)34/h1-9H
InChIKeyVDHKDTQTBOTUOE-UHFFFAOYSA-N
MW608.19 g/mol
LogP7.33
Rot. Bonds3

About tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane

tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane (PubChem CID 59658285) has the molecular formula C30H9BF12 and a molecular weight of 608.19 g/mol. Its IUPAC name is tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane.

Molecular Properties

Compound Nametris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane
PubChem CID59658285
Molecular FormulaC30H9BF12
Molecular Weight608.19 g/mol
Exact Mass608.06
IUPAC Nametris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane
SMILESFc1c(F)c(F)c2cc(B(c3ccc4c(F)c(F)c(F)c(F)c4c3)c3ccc4c(F)c(F)c(F)c(F)c4c3)ccc2c1F
InChIInChI=1S/C30H9BF12/c32-19-13-4-1-10(7-16(13)22(35)28(41)25(19)38)31(11-2-5-14-17(8-11)23(36)29(42)26(39)20(14)33)12-3-6-15-18(9-12)24(37)30(43)27(40)21(15)34/h1-9H
InChIKeyVDHKDTQTBOTUOE-UHFFFAOYSA-N
XLogP7.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.19
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane?
The IUPAC name of tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane (CID 59658285) is tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane.
What is the SMILES notation for tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane?
The canonical SMILES for tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane is Fc1c(F)c(F)c2cc(B(c3ccc4c(F)c(F)c(F)c(F)c4c3)c3ccc4c(F)c(F)c(F)c(F)c4c3)ccc2c1F.
What is the InChIKey of tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane?
The InChIKey is VDHKDTQTBOTUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H9BF12/c32-19-13-4-1-10(7-16(13)22(35)28(41)25(19)38)31(11-2-5-14-17(8-11)23(36)29(42)26(39)20(14)33)12-3-6-15-18(9-12)24(37)30(43)27(40)21(15)34/h1-9H.
What are the key properties of tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane?
tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane has a molecular weight of 608.19 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tris(5,6,7,8-tetrafluoronaphthalen-2-yl)borane is sourced from PubChem (CID 59658285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).