1-bromo-3,6-ditert-butylanthracene

C22H25Br — CID 171571905

IUPAC1-bromo-3,6-ditert-butylanthracene
SMILESCC(C)(C)c1ccc2cc3c(Br)cc(C(C)(C)C)cc3cc2c1
InChIInChI=1S/C22H25Br/c1-21(2,3)17-8-7-14-12-19-16(9-15(14)10-17)11-18(13-20(19)23)22(4,5)6/h7-13H,1-6H3
InChIKeyHWBYMQRHLJHIMR-UHFFFAOYSA-N
MW369.35 g/mol
LogP7.35
Rot. Bonds

About 1-bromo-3,6-ditert-butylanthracene

1-bromo-3,6-ditert-butylanthracene (PubChem CID 171571905) has the molecular formula C22H25Br and a molecular weight of 369.35 g/mol. Its IUPAC name is 1-bromo-3,6-ditert-butylanthracene.

Molecular Properties

Compound Name1-bromo-3,6-ditert-butylanthracene
PubChem CID171571905
Molecular FormulaC22H25Br
Molecular Weight369.35 g/mol
Exact Mass368.11
IUPAC Name1-bromo-3,6-ditert-butylanthracene
SMILESCC(C)(C)c1ccc2cc3c(Br)cc(C(C)(C)C)cc3cc2c1
InChIInChI=1S/C22H25Br/c1-21(2,3)17-8-7-14-12-19-16(9-15(14)10-17)11-18(13-20(19)23)22(4,5)6/h7-13H,1-6H3
InChIKeyHWBYMQRHLJHIMR-UHFFFAOYSA-N
XLogP7.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.35
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butylanthracene
CID 15740416
4-bromo-2,7-ditert-butylpyrene
CID 15111850
2-tert-butyl-6-methylnaphthalene;2-tert-butyl-7-methylnaphthalene
CID 161399944
9-bromo-2-tert-butylanthracene
CID 23148611
(3,7-ditert-butylnaphthalen-1-yl)boronic acid
CID 58068101
9-tert-butylnaphtho[2,3-b][1]benzofuran
CID 164787408
1-tert-butyl-4-methylbenzene;2-tert-butyl-6-methylnaphthalene
CID 159784844
2,7-ditert-butyl-9-(2,7-ditert-butylphenanthren-9-yl)phenanthrene
CID 123877985
7-tert-butyl-12,22-dioxahexacyclo[11.11.0.02,11.04,9.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
CID 118153211
9-(6-bromonaphthalen-2-yl)-3,6-ditert-butylcarbazole
CID 138478846
10-tert-butylnaphtho[2,3-b]thioxanthen-14-one
CID 140554403
6-bromo-7-(2-bromophenyl)-14,21-ditert-butylhexacyclo[10.10.2.02,11.04,9.016,24.019,23]tetracosa-1(23),2(11),3,5,7,9,12(24),13,15,17,19,21-dodecaene
CID 132819532

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3,6-ditert-butylanthracene?
The IUPAC name of 1-bromo-3,6-ditert-butylanthracene (CID 171571905) is 1-bromo-3,6-ditert-butylanthracene.
What is the SMILES notation for 1-bromo-3,6-ditert-butylanthracene?
The canonical SMILES for 1-bromo-3,6-ditert-butylanthracene is CC(C)(C)c1ccc2cc3c(Br)cc(C(C)(C)C)cc3cc2c1.
What is the InChIKey of 1-bromo-3,6-ditert-butylanthracene?
The InChIKey is HWBYMQRHLJHIMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Br/c1-21(2,3)17-8-7-14-12-19-16(9-15(14)10-17)11-18(13-20(19)23)22(4,5)6/h7-13H,1-6H3.
What are the key properties of 1-bromo-3,6-ditert-butylanthracene?
1-bromo-3,6-ditert-butylanthracene has a molecular weight of 369.35 g/mol, XLogP of 7.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3,6-ditert-butylanthracene is sourced from PubChem (CID 171571905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).