2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene

C48H71BrO6 — CID 101044161

IUPAC2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene
SMILESCCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCCCCCCCCBr)c(OCCCC)cc3c2cc1OCCCC
InChIInChI=1S/C48H71BrO6/c1-6-11-25-50-43-31-37-38-32-44(51-26-12-7-2)46(53-28-14-9-4)34-40(38)42-36-48(55-30-23-21-19-17-16-18-20-22-24-49)47(54-29-15-10-5)35-41(42)39(37)33-45(43)52-27-13-8-3/h31-36H,6-30H2,1-5H3
InChIKeyNQCDEHIOQIRHPW-UHFFFAOYSA-N
MW823.99 g/mol
LogP14.94
Rot. Bonds31

About 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene

2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene (PubChem CID 101044161) has the molecular formula C48H71BrO6 and a molecular weight of 823.99 g/mol. Its IUPAC name is 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene.

Molecular Properties

Compound Name2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene
PubChem CID101044161
Molecular FormulaC48H71BrO6
Molecular Weight823.99 g/mol
Exact Mass822.44
IUPAC Name2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene
SMILESCCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCCCCCCCCBr)c(OCCCC)cc3c2cc1OCCCC
InChIInChI=1S/C48H71BrO6/c1-6-11-25-50-43-31-37-38-32-44(51-26-12-7-2)46(53-28-14-9-4)34-40(38)42-36-48(55-30-23-21-19-17-16-18-20-22-24-49)47(54-29-15-10-5)35-41(42)39(37)33-45(43)52-27-13-8-3/h31-36H,6-30H2,1-5H3
InChIKeyNQCDEHIOQIRHPW-UHFFFAOYSA-N
XLogP14.94
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds31
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.99
LogP ≤ 514.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromopentoxy)-3,6,7,10,11-pentahexoxytriphenylene
CID 102400325
2-(6-bromohexoxy)-3,6,7,10,11-pentahexadecoxytriphenylene
CID 133083329
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294
6-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyhexane-1-thiol
CID 102078492
8-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyoctan-1-ol
CID 141224322
2,6,10-tribromo-3,7,11-trihexoxytriphenylene
CID 88922830

Frequently Asked Questions

What is the IUPAC name of 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene?
The IUPAC name of 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene (CID 101044161) is 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene.
What is the SMILES notation for 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene?
The canonical SMILES for 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene is CCCCOc1cc2c3cc(OCCCC)c(OCCCC)cc3c3cc(OCCCCCCCCCCBr)c(OCCCC)cc3c2cc1OCCCC.
What is the InChIKey of 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene?
The InChIKey is NQCDEHIOQIRHPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H71BrO6/c1-6-11-25-50-43-31-37-38-32-44(51-26-12-7-2)46(53-28-14-9-4)34-40(38)42-36-48(55-30-23-21-19-17-16-18-20-22-24-49)47(54-29-15-10-5)35-41(42)39(37)33-45(43)52-27-13-8-3/h31-36H,6-30H2,1-5H3.
What are the key properties of 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene?
2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene has a molecular weight of 823.99 g/mol, XLogP of 14.94, 31 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-bromodecoxy)-3,6,7,10,11-pentabutoxytriphenylene is sourced from PubChem (CID 101044161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).