2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol

C50H66Br2O2 — CID 134940667

IUPAC2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol
SMILESCCCCCCCCCCCCc1ccc(C2(O)c3ccc(Br)cc3C(O)(c3ccc(CCCCCCCCCCCC)cc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C50H66Br2O2/c1-3-5-7-9-11-13-15-17-19-21-23-39-25-29-41(30-26-39)49(53)45-35-33-44(52)38-48(45)50(54,46-36-34-43(51)37-47(46)49)42-31-27-40(28-32-42)24-22-20-18-16-14-12-10-8-6-4-2/h25-38,53-54H,3-24H2,1-2H3
InChIKeySXLDXGFOGFLUQP-UHFFFAOYSA-N
MW858.88 g/mol
LogP15.02
Rot. Bonds24

About 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol

2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol (PubChem CID 134940667) has the molecular formula C50H66Br2O2 and a molecular weight of 858.88 g/mol. Its IUPAC name is 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol.

Molecular Properties

Compound Name2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol
PubChem CID134940667
Molecular FormulaC50H66Br2O2
Molecular Weight858.88 g/mol
Exact Mass856.34
IUPAC Name2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol
SMILESCCCCCCCCCCCCc1ccc(C2(O)c3ccc(Br)cc3C(O)(c3ccc(CCCCCCCCCCCC)cc3)c3ccc(Br)cc32)cc1
InChIInChI=1S/C50H66Br2O2/c1-3-5-7-9-11-13-15-17-19-21-23-39-25-29-41(30-26-39)49(53)45-35-33-44(52)38-48(45)50(54,46-36-34-43(51)37-47(46)49)42-31-27-40(28-32-42)24-22-20-18-16-14-12-10-8-6-4-2/h25-38,53-54H,3-24H2,1-2H3
InChIKeySXLDXGFOGFLUQP-UHFFFAOYSA-N
XLogP15.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.88
LogP ≤ 515.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,4aS,8aS)-1-[(E,3R)-5-(10-bromoanthracen-9-yl)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol
CID 118735718
[17-Bromo-26-(hydroxymethyl)-7-heptacyclo[16.12.0.02,15.03,12.04,9.021,30.024,29]triaconta-1,3(12),4(9),5,7,10,13,15,17,19,21(30),22,24(29),25,27-pentadecaenyl]methanol
CID 134864958
5,6,11,12-Tetraphenyltetracene-5,12-diol
CID 323121
3,6-Dibromo-9,10-dimethyl-9,10-dihydrophenanthrene-9,10-diol
CID 13659222
9,10-Bis(4-methylphenyl)-9,10-dihydroanthracene-9,10-diol
CID 15612352
2-Bromo-9,10-bis(4-fluorophenyl)-9,10-dihydro-9,10-anthracenediol
CID 59211150
2,6-Dibromo-9,10-bis(trifluoromethyl)anthracene-9,10-diol
CID 89762506
2-Bromo-9,10-bis(trifluoromethyl)anthracene-9,10-diol
CID 89762512
2-Bromo-9,10-bis(2,3,4,5,6-pentafluorophenyl)anthracene-9,10-diol
CID 124096089
[5-Bromo-2-[2-(4-fluorophenyl)phenyl]phenyl]-diphenylmethanol
CID 138723714
(5-Bromo-2-naphthalen-1-ylphenyl)-bis(4-fluorophenyl)methanol
CID 140964005
[5-Bromo-2-(4-fluoronaphthalen-1-yl)phenyl]-diphenylmethanol
CID 140964013

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol?
The IUPAC name of 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol (CID 134940667) is 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol.
What is the SMILES notation for 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol?
The canonical SMILES for 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol is CCCCCCCCCCCCc1ccc(C2(O)c3ccc(Br)cc3C(O)(c3ccc(CCCCCCCCCCCC)cc3)c3ccc(Br)cc32)cc1.
What is the InChIKey of 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol?
The InChIKey is SXLDXGFOGFLUQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66Br2O2/c1-3-5-7-9-11-13-15-17-19-21-23-39-25-29-41(30-26-39)49(53)45-35-33-44(52)38-48(45)50(54,46-36-34-43(51)37-47(46)49)42-31-27-40(28-32-42)24-22-20-18-16-14-12-10-8-6-4-2/h25-38,53-54H,3-24H2,1-2H3.
What are the key properties of 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol?
2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol has a molecular weight of 858.88 g/mol, XLogP of 15.02, 24 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-9,10-bis(4-dodecylphenyl)anthracene-9,10-diol is sourced from PubChem (CID 134940667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).