2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene

C39H57BS — CID 58776480

IUPAC2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene
SMILESCCCCCCCCCCc1cc2c(cc1C)B(c1ccc(C)s1)c1cc(C)c(CCCCCCCCCC)cc1-2
InChIInChI=1S/C39H57BS/c1-6-8-10-12-14-16-18-20-22-33-28-35-36-29-34(23-21-19-17-15-13-11-9-7-2)31(4)27-38(36)40(37(35)26-30(33)3)39-25-24-32(5)41-39/h24-29H,6-23H2,1-5H3
InChIKeyMZEAUBILNDHODB-UHFFFAOYSA-N
MW568.76 g/mol
LogP10.54
Rot. Bonds19

About 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene

2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene (PubChem CID 58776480) has the molecular formula C39H57BS and a molecular weight of 568.76 g/mol. Its IUPAC name is 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene.

Molecular Properties

Compound Name2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene
PubChem CID58776480
Molecular FormulaC39H57BS
Molecular Weight568.76 g/mol
Exact Mass568.43
IUPAC Name2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene
SMILESCCCCCCCCCCc1cc2c(cc1C)B(c1ccc(C)s1)c1cc(C)c(CCCCCCCCCC)cc1-2
InChIInChI=1S/C39H57BS/c1-6-8-10-12-14-16-18-20-22-33-28-35-36-29-34(23-21-19-17-15-13-11-9-7-2)31(4)27-38(36)40(37(35)26-30(33)3)39-25-24-32(5)41-39/h24-29H,6-23H2,1-5H3
InChIKeyMZEAUBILNDHODB-UHFFFAOYSA-N
XLogP10.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.76
LogP ≤ 510.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-4-octylaniline
CID 139523093
4-ethyl-2-hexyl-1-methylbenzene
CID 54443410
2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-2,5-dioctylphenyl]phenyl]-1,3-benzothiazole
CID 118345656
2-[3-(3,5-dinaphthalen-1-ylphenyl)-5-(4-methyl-2,5-dioctylphenyl)phenyl]-5-(5-methylthiophen-2-yl)thiophene
CID 118345857
3-dodecyl-2-[5-[5-(3-dodecyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]-5-methylthiophene
CID 23522605
4-(4-hexyl-5-methylthiophen-2-yl)-7-(5-methylthiophen-2-yl)-2,1,3-benzothiadiazole
CID 147935099
2,4-dimethyl-5-pentadecylphenol
CID 166008290
4-[4-hexyl-5-[4-hexyl-5-[3-hexyl-5-(3-hexyl-5-methylthiophen-2-yl)thiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-7-methyl-2,1,3-benzothiadiazole
CID 58121547
1,2-dimethyl-4-octylbenzene
CID 14044616
2,5-bis[5-(5-methylthiophen-2-yl)-4-tetradecylthiophen-2-yl]thieno[3,2-b]thiophene
CID 59638614
3-methyl-4-octylphenol
CID 67863636
2-ethyl-4-heptyl-1-methylbenzene
CID 58289217

Frequently Asked Questions

What is the IUPAC name of 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene?
The IUPAC name of 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene (CID 58776480) is 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene.
What is the SMILES notation for 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene?
The canonical SMILES for 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene is CCCCCCCCCCc1cc2c(cc1C)B(c1ccc(C)s1)c1cc(C)c(CCCCCCCCCC)cc1-2.
What is the InChIKey of 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene?
The InChIKey is MZEAUBILNDHODB-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57BS/c1-6-8-10-12-14-16-18-20-22-33-28-35-36-29-34(23-21-19-17-15-13-11-9-7-2)31(4)27-38(36)40(37(35)26-30(33)3)39-25-24-32(5)41-39/h24-29H,6-23H2,1-5H3.
What are the key properties of 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene?
2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene has a molecular weight of 568.76 g/mol, XLogP of 10.54, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,8-didecyl-3,7-dimethylbenzo[b][1]benzoborol-5-yl)-5-methylthiophene is sourced from PubChem (CID 58776480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).