(1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane

C28H44Br2 — CID 102020002

IUPAC(1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane
SMILESCC(C)(C)[C@]12C[C@@H]3C[C@](Br)(C1)C[C@@]([C@]14C[C@H]5C[C@](Br)(C[C@](C(C)(C)C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C28H44Br2/c1-21(2,3)23-7-19-9-25(13-23,17-27(29,11-19)15-23)26-10-20-8-24(14-26,22(4,5)6)16-28(30,12-20)18-26/h19-20H,7-18H2,1-6H3/t19-,20-,23-,24-,25+,26+,27-,28-/m0/s1
InChIKeyXLOGDHXHPPZCNV-RQQVWRPLSA-N
MW540.47 g/mol
LogP9.29
Rot. Bonds1

About (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane

(1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane (PubChem CID 102020002) has the molecular formula C28H44Br2 and a molecular weight of 540.47 g/mol. Its IUPAC name is (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane.

Molecular Properties

Compound Name(1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane
PubChem CID102020002
Molecular FormulaC28H44Br2
Molecular Weight540.47 g/mol
Exact Mass538.18
IUPAC Name(1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane
SMILESCC(C)(C)[C@]12C[C@@H]3C[C@](Br)(C1)C[C@@]([C@]14C[C@H]5C[C@](Br)(C[C@](C(C)(C)C)(C5)C1)C4)(C3)C2
InChIInChI=1S/C28H44Br2/c1-21(2,3)23-7-19-9-25(13-23,17-27(29,11-19)15-23)26-10-20-8-24(14-26,22(4,5)6)16-28(30,12-20)18-26/h19-20H,7-18H2,1-6H3/t19-,20-,23-,24-,25+,26+,27-,28-/m0/s1
InChIKeyXLOGDHXHPPZCNV-RQQVWRPLSA-N
XLogP9.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.47
LogP ≤ 59.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane with MolForge

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Related Compounds

1-Bromo-3,5-dimethyladamantane
CID 98317
1-Bromo-3-methyladamantane
CID 429462
1-Bromo-3-ethyladamantane
CID 2735567
1-Bromo-3-isopropyladamantane
CID 2825186
Memantine USP Rc D
CID 1268039
1-Methyl-3,5-dibromoadamantane
CID 13950364
3,3'-Dibromo-1,1'-biadamantane
CID 22660516
5-Butyl-1,3-dibromoadamantane
CID 86003158
5,7-Dibutyl-1,3-dibromoadamantane
CID 101218879
1-Bromo-3-[3-bromo-5-(trifluoromethyl)-1-adamantyl]-5-(trifluoromethyl)adamantane
CID 140058383
1-Bromo-3-(3-bromo-1-adamantyl)-5,7-bis(trifluoromethyl)adamantane
CID 140058490
1-Bromo-3,5-diethyladamantane
CID 12910650

Frequently Asked Questions

What is the IUPAC name of (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane?
The IUPAC name of (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane (CID 102020002) is (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane.
What is the SMILES notation for (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane?
The canonical SMILES for (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane is CC(C)(C)[C@]12C[C@@H]3C[C@](Br)(C1)C[C@@]([C@]14C[C@H]5C[C@](Br)(C[C@](C(C)(C)C)(C5)C1)C4)(C3)C2.
What is the InChIKey of (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane?
The InChIKey is XLOGDHXHPPZCNV-RQQVWRPLSA-N. The full InChI is InChI=1S/C28H44Br2/c1-21(2,3)23-7-19-9-25(13-23,17-27(29,11-19)15-23)26-10-20-8-24(14-26,22(4,5)6)16-28(30,12-20)18-26/h19-20H,7-18H2,1-6H3/t19-,20-,23-,24-,25+,26+,27-,28-/m0/s1.
What are the key properties of (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane?
(1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane has a molecular weight of 540.47 g/mol, XLogP of 9.29, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane is sourced from PubChem (CID 102020002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).