4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane

C70H72BBrF6N2O2S2 — CID 158034086

IUPAC4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4cc(CC(C)(C)C(F)(F)F)sc4c3)ccn2)cc2ccccc12.CC(C)(C)c1cc(-c2cc(Br)ccn2)cc2ccccc12.CC(C)(Cc1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1)C(F)(F)F
InChIInChI=1S/C32H30F3NS.C19H24BF3O2S.C19H18BrN/c1-30(2,3)27-16-24(14-22-8-6-7-9-26(22)27)28-17-21(12-13-36-28)20-10-11-23-15-25(37-29(23)18-20)19-31(4,5)32(33,34)35;1-16(2,19(21,22)23)11-14-9-12-7-8-13(10-15(12)26-14)20-24-17(3,4)18(5,6)25-20;1-19(2,3)17-11-14(18-12-15(20)8-9-21-18)10-13-6-4-5-7-16(13)17/h6-18H,19H2,1-5H3;7-10H,11H2,1-6H3;4-12H,1-3H3
InChIKeyFHNMQKDONBKCFQ-UHFFFAOYSA-N
MW1242.20 g/mol
LogP21.51
Rot. Bonds8

About 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane

4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane (PubChem CID 158034086) has the molecular formula C70H72BBrF6N2O2S2 and a molecular weight of 1242.20 g/mol. Its IUPAC name is 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane
PubChem CID158034086
Molecular FormulaC70H72BBrF6N2O2S2
Molecular Weight1242.20 g/mol
Exact Mass1240.42
IUPAC Name4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane
SMILESCC(C)(C)c1cc(-c2cc(-c3ccc4cc(CC(C)(C)C(F)(F)F)sc4c3)ccn2)cc2ccccc12.CC(C)(C)c1cc(-c2cc(Br)ccn2)cc2ccccc12.CC(C)(Cc1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1)C(F)(F)F
InChIInChI=1S/C32H30F3NS.C19H24BF3O2S.C19H18BrN/c1-30(2,3)27-16-24(14-22-8-6-7-9-26(22)27)28-17-21(12-13-36-28)20-10-11-23-15-25(37-29(23)18-20)19-31(4,5)32(33,34)35;1-16(2,19(21,22)23)11-14-9-12-7-8-13(10-15(12)26-14)20-24-17(3,4)18(5,6)25-20;1-19(2,3)17-11-14(18-12-15(20)8-9-21-18)10-13-6-4-5-7-16(13)17/h6-18H,19H2,1-5H3;7-10H,11H2,1-6H3;4-12H,1-3H3
InChIKeyFHNMQKDONBKCFQ-UHFFFAOYSA-N
XLogP21.51
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001242.20
LogP ≤ 521.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-Bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;6-[2-(4-tert-butylnaphthalen-2-yl)-4-pyridinyl]-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1,3-benzothiazole
CID 158525554
7-(3,5-Dimethylphenyl)-2-[4-(2,2-dimethylpropyl)-2-(2-methoxyethenyl)phenyl]-4-(trifluoromethyl)thieno[2,3-c]pyridine;15-(3,5-dimethylphenyl)-5-(2,2-dimethylpropyl)-12-(trifluoromethyl)-17-thia-14-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2(7),3,5,8,11(16),12,14-octaene
CID 167609323
2-(4-Tert-butylnaphthalen-2-yl)-4-[7-(2,2-dimethylpropyl)dibenzothiophen-3-yl]-5-(trifluoromethyl)pyridine
CID 164729301
5-(10-Dibenzothiophen-4-ylanthracen-9-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 142353423
2-Methyl-5-[5-[5-[6-(17-methyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaen-7-yl)-3-pyridinyl]-4-tetradecylthiophen-2-yl]-3-tetradecylthiophen-2-yl]pyridine
CID 145770619
2-Bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane
CID 157084165
4-[3-(3-Bromophenyl)phenyl]dibenzothiophene;3-[3-[3-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]phenyl]phenyl]phenanthro[9,10-b]pyrazine;methane;3-[3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]phenanthro[9,10-b]pyrazine
CID 157161450
2-Bromopyridine;dibenzothiophen-3-ylboronic acid;2-dibenzothiophen-3-ylpyridine;ethane;methane
CID 157354720
2-Naphtho[2,3-b][1]benzothiol-1-yl-5-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;2-naphtho[2,3-b][1]benzothiol-2-yl-5-[10-(4-phenylphenyl)anthracen-9-yl]pyridine;2-naphtho[2,3-b][1]benzothiol-3-yl-5-[10-(4-phenylphenyl)anthracen-9-yl]pyridine
CID 157546032
4-(6-Bromo-2-pyridinyl)-2-pyridin-3-yl-6-pyridin-4-ylpyridine;4-[6-(3-dibenzothiophen-4-ylphenyl)-2-pyridinyl]-2,6-dipyridin-4-ylpyridine;2-(3-dibenzothiophen-4-ylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 157711010
2-(4-Dibenzothiophen-2-ylphenyl)-5-(10-phenylanthracen-9-yl)pyridine;2-naphtho[1,2-b][1]benzothiol-9-yl-5-(10-phenylanthracen-9-yl)pyridine;2-naphtho[1,2-b][1]benzothiol-10-yl-5-(10-phenylanthracen-9-yl)pyridine
CID 157788683
2-Naphtho[2,1-b][1]benzothiol-8-yl-5-(10-phenylanthracen-9-yl)pyridine;2-naphtho[2,3-b][1]benzothiol-1-yl-5-(10-phenylanthracen-9-yl)pyridine;2-(4-naphtho[2,3-b][1]benzothiol-2-ylphenyl)-5-(10-phenylanthracen-9-yl)pyridine
CID 158120673

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane?
The IUPAC name of 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane (CID 158034086) is 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane.
What is the SMILES notation for 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane?
The canonical SMILES for 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane is CC(C)(C)c1cc(-c2cc(-c3ccc4cc(CC(C)(C)C(F)(F)F)sc4c3)ccn2)cc2ccccc12.CC(C)(C)c1cc(-c2cc(Br)ccn2)cc2ccccc12.CC(C)(Cc1cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2s1)C(F)(F)F.
What is the InChIKey of 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane?
The InChIKey is FHNMQKDONBKCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F3NS.C19H24BF3O2S.C19H18BrN/c1-30(2,3)27-16-24(14-22-8-6-7-9-26(22)27)28-17-21(12-13-36-28)20-10-11-23-15-25(37-29(23)18-20)19-31(4,5)32(33,34)35;1-16(2,19(21,22)23)11-14-9-12-7-8-13(10-15(12)26-14)20-24-17(3,4)18(5,6)25-20;1-19(2,3)17-11-14(18-12-15(20)8-9-21-18)10-13-6-4-5-7-16(13)17/h6-18H,19H2,1-5H3;7-10H,11H2,1-6H3;4-12H,1-3H3.
What are the key properties of 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane?
4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane has a molecular weight of 1242.20 g/mol, XLogP of 21.51, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(4-tert-butylnaphthalen-2-yl)pyridine;2-(4-tert-butylnaphthalen-2-yl)-4-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]pyridine;4,4,5,5-tetramethyl-2-[2-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-benzothiophen-6-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 158034086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).