bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane

C31H22BF10N — CID 164667596

IUPACbis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane
SMILESC[C@H]1CC(C)(C)N(Cc2ccccc2B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc21
InChIInChI=1S/C31H22BF10N/c1-14-12-31(2,3)43(18-11-7-5-9-16(14)18)13-15-8-4-6-10-17(15)32(19-21(33)25(37)29(41)26(38)22(19)34)20-23(35)27(39)30(42)28(40)24(20)36/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyURNHGOTYGVGSNT-AWEZNQCLSA-N
MW609.32 g/mol
LogP6.89
Rot. Bonds5

About bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane

bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane (PubChem CID 164667596) has the molecular formula C31H22BF10N and a molecular weight of 609.32 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane
PubChem CID164667596
Molecular FormulaC31H22BF10N
Molecular Weight609.32 g/mol
Exact Mass609.17
IUPAC Namebis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane
SMILESC[C@H]1CC(C)(C)N(Cc2ccccc2B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc21
InChIInChI=1S/C31H22BF10N/c1-14-12-31(2,3)43(18-11-7-5-9-16(14)18)13-15-8-4-6-10-17(15)32(19-21(33)25(37)29(41)26(38)22(19)34)20-23(35)27(39)30(42)28(40)24(20)36/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1
InChIKeyURNHGOTYGVGSNT-AWEZNQCLSA-N
XLogP6.89
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.32
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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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Related Compounds

2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetate
CID 20695985
2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)acetohydrazide
CID 132649450
2,2,4-trimethyl-1-(2-phenylmethoxyethyl)-3,4-dihydroquinoline
CID 21407626
1-benzyl-7-chloro-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21498615
1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethanol
CID 23368968
1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21407659
(2-fluorophenyl)-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)methanone
CID 3102163
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
CID 21498622
4-chloro-1-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butan-1-one
CID 132649789
1-[(1-benzyl-2,2,4-trimethyl-3,4-dihydroquinolin-6-yl)methyl]-2-phenylhydrazine
CID 169386217
phenyl-[(4R)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methanone
CID 903985
2-(2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)butanehydrazide
CID 132649720

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane?
The IUPAC name of bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane (CID 164667596) is bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane.
What is the SMILES notation for bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane?
The canonical SMILES for bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane is C[C@H]1CC(C)(C)N(Cc2ccccc2B(c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c2ccccc21.
What is the InChIKey of bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane?
The InChIKey is URNHGOTYGVGSNT-AWEZNQCLSA-N. The full InChI is InChI=1S/C31H22BF10N/c1-14-12-31(2,3)43(18-11-7-5-9-16(14)18)13-15-8-4-6-10-17(15)32(19-21(33)25(37)29(41)26(38)22(19)34)20-23(35)27(39)30(42)28(40)24(20)36/h4-11,14H,12-13H2,1-3H3/t14-/m0/s1.
What are the key properties of bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane?
bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane has a molecular weight of 609.32 g/mol, XLogP of 6.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentafluorophenyl)-[2-[[(4S)-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl]methyl]phenyl]borane is sourced from PubChem (CID 164667596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).