2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene

C42H70Br2O2 — CID 133083221

IUPAC2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene
SMILESCCCCCCCCC(CCCCCC)COc1c(Br)ccc2c(OCC(CCCCCC)CCCCCCCC)c(Br)ccc12
InChIInChI=1S/C42H70Br2O2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-45-41-37-29-32-40(44)42(38(37)30-31-39(41)43)46-34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3
InChIKeyHDSNWIIGACZCIJ-UHFFFAOYSA-N
MW766.83 g/mol
LogP15.80
Rot. Bonds30

About 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene

2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene (PubChem CID 133083221) has the molecular formula C42H70Br2O2 and a molecular weight of 766.83 g/mol. Its IUPAC name is 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene.

Molecular Properties

Compound Name2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene
PubChem CID133083221
Molecular FormulaC42H70Br2O2
Molecular Weight766.83 g/mol
Exact Mass764.37
IUPAC Name2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene
SMILESCCCCCCCCC(CCCCCC)COc1c(Br)ccc2c(OCC(CCCCCC)CCCCCCCC)c(Br)ccc12
InChIInChI=1S/C42H70Br2O2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-45-41-37-29-32-40(44)42(38(37)30-31-39(41)43)46-34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3
InChIKeyHDSNWIIGACZCIJ-UHFFFAOYSA-N
XLogP15.80
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds30
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.83
LogP ≤ 515.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-5-[6-(5-bromothiophen-2-yl)-1,5-bis(2-decyltetradecoxy)naphthalen-2-yl]thiophene
CID 132516264
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
1-[(2R)-2-butyloctoxy]-4-[4-[4-[4-[(2S)-2-butyloctoxy]phenyl]phenyl]phenyl]benzene
CID 97290699
3,8-dibromo-6-(2-octyldodecoxy)phenanthridine
CID 132536073
6,15-dibromo-2,11-bis(2-hexyldecoxy)-5,9,14,18-tetrathiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 122369642
7,18-dibromo-5,13-bis(2-octyldodecoxy)hexacyclo[12.12.0.02,11.04,9.015,24.017,22]hexacosa-1,3,5,7,9,11,13,15(24),16,18,20,22,25-tridecaene
CID 165176982
15-(2-tetradecyloctadecoxymethyl)hentriacontane
CID 19909391
2,6,9,10-tetrakis(2-ethylhexoxy)anthracene
CID 139930225
1-(2-hexyldecoxy)-2-propylbenzene
CID 70821516
tetrakis(2-octyldodecyl) silicate
CID 121237444
1,3-dibromo-2-hexoxybenzene
CID 101293505
19-(methoxymethyl)heptatriacontane
CID 59499210

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene?
The IUPAC name of 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene (CID 133083221) is 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene.
What is the SMILES notation for 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene?
The canonical SMILES for 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene is CCCCCCCCC(CCCCCC)COc1c(Br)ccc2c(OCC(CCCCCC)CCCCCCCC)c(Br)ccc12.
What is the InChIKey of 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene?
The InChIKey is HDSNWIIGACZCIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H70Br2O2/c1-5-9-13-17-19-23-27-35(25-21-15-11-7-3)33-45-41-37-29-32-40(44)42(38(37)30-31-39(41)43)46-34-36(26-22-16-12-8-4)28-24-20-18-14-10-6-2/h29-32,35-36H,5-28,33-34H2,1-4H3.
What are the key properties of 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene?
2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene has a molecular weight of 766.83 g/mol, XLogP of 15.80, 30 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-1,5-bis(2-hexyldecoxy)naphthalene is sourced from PubChem (CID 133083221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).