[3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid

C50H67BO8S4 — CID 59725412

IUPAC[3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid
SMILESCCCCC(CC)COc1cc(-c2ccc(-c3sc(B(O)O)c4c3OCC(C)(CCCC)CO4)s2)c(OC)cc1-c1ccc(-c2scc3c2OCC(CCCC)(CCCC)CO3)s1
InChIInChI=1S/C50H67BO8S4/c1-8-13-17-33(12-5)27-55-37-26-34(39-19-21-42(62-39)47-44-45(48(63-47)51(52)53)58-30-49(6,29-57-44)22-14-9-2)36(54-7)25-35(37)40-18-20-41(61-40)46-43-38(28-60-46)56-31-50(32-59-43,23-15-10-3)24-16-11-4/h18-21,25-26,28,33,52-53H,8-17,22-24,27,29-32H2,1-7H3
InChIKeyDIURPVOVEHHFQY-UHFFFAOYSA-N
MW935.16 g/mol
LogP13.99
Rot. Bonds22

About [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid

[3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid (PubChem CID 59725412) has the molecular formula C50H67BO8S4 and a molecular weight of 935.16 g/mol. Its IUPAC name is [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid.

Molecular Properties

Compound Name[3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid
PubChem CID59725412
Molecular FormulaC50H67BO8S4
Molecular Weight935.16 g/mol
Exact Mass934.38
IUPAC Name[3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid
SMILESCCCCC(CC)COc1cc(-c2ccc(-c3sc(B(O)O)c4c3OCC(C)(CCCC)CO4)s2)c(OC)cc1-c1ccc(-c2scc3c2OCC(CCCC)(CCCC)CO3)s1
InChIInChI=1S/C50H67BO8S4/c1-8-13-17-33(12-5)27-55-37-26-34(39-19-21-42(62-39)47-44-45(48(63-47)51(52)53)58-30-49(6,29-57-44)22-14-9-2)36(54-7)25-35(37)40-18-20-41(61-40)46-43-38(28-60-46)56-31-50(32-59-43,23-15-10-3)24-16-11-4/h18-21,25-26,28,33,52-53H,8-17,22-24,27,29-32H2,1-7H3
InChIKeyDIURPVOVEHHFQY-UHFFFAOYSA-N
XLogP13.99
TPSA95.84 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.16
LogP ≤ 513.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid with MolForge

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Related Compounds

1-(2-ethylhexoxy)-4-methoxy-2,5-diphenylbenzene
CID 86054724
6-(5-chloro-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl)-3,3-bis(2-ethylhexoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 166505307
6-[4-(3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)-2,5-didodecoxyphenyl]-3,3-dimethyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine
CID 101425786
1,4-bis[5-[3,3-bis(dodecoxymethyl)-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl]thiophen-2-yl]-7-(2-octyldodecyl)pyrrolo[3,4-g]phthalazine-6,8-dione
CID 102531579
2-[4-[5-[5-[2,5-bis(2-ethylhexoxy)-4-[5-[5-[4-(2-trimethylsilylethylsulfanyl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]sulfanylethyl-trimethylsilane
CID 122402711
S-[4-[5-[5-[4-[5-[5-(4-acetylsulfanylphenyl)thiophen-2-yl]thiophen-2-yl]-2,5-bis(2-ethylhexoxy)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl] ethanethioate
CID 122402712
2-ethylhexoxybenzene;methoxyboronic acid
CID 23293414
3,3-bis(2-ethylhexoxymethyl)-6-(4-hexyl-5-methylthiophen-2-yl)-8-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepine;3-hexyl-2,5-dimethylthiophene
CID 163498822
11-[3-(2-ethylhexoxy)thiophen-2-yl]-8,8-dimethyl-4-[3-(2-methylbutoxy)thiophen-2-yl]-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
CID 167240020
[6,8-bis(3,4-dimethoxythiophen-2-yl)-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-3-yl]methanol
CID 166998634
[4-(2-ethylhexoxy)-3-methylphenyl]boronic acid
CID 63549557
3,3-dihexyl-2,4-dihydroselenopheno[3,4-b][1,4]dioxepine;2,2-dihexylpropane-1,3-diol;(4-methoxyselenophen-3-yl)methanol
CID 160955322

Frequently Asked Questions

What is the IUPAC name of [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid?
The IUPAC name of [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid (CID 59725412) is [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid.
What is the SMILES notation for [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid?
The canonical SMILES for [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid is CCCCC(CC)COc1cc(-c2ccc(-c3sc(B(O)O)c4c3OCC(C)(CCCC)CO4)s2)c(OC)cc1-c1ccc(-c2scc3c2OCC(CCCC)(CCCC)CO3)s1.
What is the InChIKey of [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid?
The InChIKey is DIURPVOVEHHFQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H67BO8S4/c1-8-13-17-33(12-5)27-55-37-26-34(39-19-21-42(62-39)47-44-45(48(63-47)51(52)53)58-30-49(6,29-57-44)22-14-9-2)36(54-7)25-35(37)40-18-20-41(61-40)46-43-38(28-60-46)56-31-50(32-59-43,23-15-10-3)24-16-11-4/h18-21,25-26,28,33,52-53H,8-17,22-24,27,29-32H2,1-7H3.
What are the key properties of [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid?
[3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid has a molecular weight of 935.16 g/mol, XLogP of 13.99, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-6-[5-[4-[5-(3,3-dibutyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-6-yl)thiophen-2-yl]-5-(2-ethylhexoxy)-2-methoxyphenyl]thiophen-2-yl]-3-methyl-2,4-dihydrothieno[3,4-b][1,4]dioxepin-8-yl]boronic acid is sourced from PubChem (CID 59725412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).