2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione

C48H76Br2O2 — CID 121309434

IUPAC2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione
SMILESCCCCCCCCCCC(CCCCCC)Cc1c2cc(Br)c(=O)c2c(CC(CCCCCC)CCCCCCCCCC)c2cc(Br)c(=O)c12
InChIInChI=1S/C48H76Br2O2/c1-5-9-13-17-19-21-23-27-31-37(29-25-15-11-7-3)33-39-41-35-43(49)48(52)46(41)40(42-36-44(50)47(51)45(39)42)34-38(30-26-16-12-8-4)32-28-24-22-20-18-14-10-6-2/h35-38H,5-34H2,1-4H3
InChIKeyXOAUXMXXUUKNBH-UHFFFAOYSA-N
MW844.94 g/mol
LogP16.43
Rot. Bonds32

About 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione

2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione (PubChem CID 121309434) has the molecular formula C48H76Br2O2 and a molecular weight of 844.94 g/mol. Its IUPAC name is 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione.

Molecular Properties

Compound Name2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione
PubChem CID121309434
Molecular FormulaC48H76Br2O2
Molecular Weight844.94 g/mol
Exact Mass842.42
IUPAC Name2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione
SMILESCCCCCCCCCCC(CCCCCC)Cc1c2cc(Br)c(=O)c2c(CC(CCCCCC)CCCCCCCCCC)c2cc(Br)c(=O)c12
InChIInChI=1S/C48H76Br2O2/c1-5-9-13-17-19-21-23-27-31-37(29-25-15-11-7-3)33-39-41-35-43(49)48(52)46(41)40(42-36-44(50)47(51)45(39)42)34-38(30-26-16-12-8-4)32-28-24-22-20-18-14-10-6-2/h35-38H,5-34H2,1-4H3
InChIKeyXOAUXMXXUUKNBH-UHFFFAOYSA-N
XLogP16.43
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds32
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 516.43
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-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione with MolForge

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Related Compounds

4,8-bis(2-hexyldecyl)-2-(4-methylphenyl)-6-[4-[5-(5-methylthiophen-2-yl)thiophen-2-yl]phenyl]-s-indacene-1,5-dione
CID 121309422
2,9-dibromo-6,13-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 139034530
2-bromo-4-(2-decyltetradecyl)thiophene
CID 129019382
2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 101499926
13,15-dibromo-5,11-bis(2-ethylhexyl)-5,11-diazatetracyclo[7.3.2.23,7.02,8]hexadeca-1(13),2(8),3(16),7(15),9(14)-pentaene-4,6,10,12-tetrone
CID 91150886
5-bromo-4-(2-octyldodecyl)benzo[e][2,1,3]benzothiadiazole
CID 176654523
13-pentylpentacosane
CID 91804884
17-pentadecyltritriacontane
CID 173257606
18-hexyl-53-octyl-13-pentyl-48-tetradecylnonahexacontane
CID 162711023
11-pentylheptacosane
CID 91575569
13-pentylheptacosane
CID 91387927
10-octylicosane
CID 20514731

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione?
The IUPAC name of 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione (CID 121309434) is 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione.
What is the SMILES notation for 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione?
The canonical SMILES for 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione is CCCCCCCCCCC(CCCCCC)Cc1c2cc(Br)c(=O)c2c(CC(CCCCCC)CCCCCCCCCC)c2cc(Br)c(=O)c12.
What is the InChIKey of 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione?
The InChIKey is XOAUXMXXUUKNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H76Br2O2/c1-5-9-13-17-19-21-23-27-31-37(29-25-15-11-7-3)33-39-41-35-43(49)48(52)46(41)40(42-36-44(50)47(51)45(39)42)34-38(30-26-16-12-8-4)32-28-24-22-20-18-14-10-6-2/h35-38H,5-34H2,1-4H3.
What are the key properties of 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione?
2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione has a molecular weight of 844.94 g/mol, XLogP of 16.43, 32 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4,8-bis(2-hexyldodecyl)-s-indacene-1,5-dione is sourced from PubChem (CID 121309434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).