1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane

C20H26Br4 — CID 15650121

IUPAC1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane
SMILESBrC12CC3CC(Br)(C1)CC(C14CC5CC(Br)(CC(Br)(C5)C1)C4)(C3)C2
InChIInChI=1S/C20H26Br4/c21-17-3-13-1-15(7-17,8-18(22,4-13)11-17)16-2-14-5-19(23,9-16)12-20(24,6-14)10-16/h13-14H,1-12H2
InChIKeyGEINHROHAQATKC-UHFFFAOYSA-N
MW586.04 g/mol
LogP7.49
Rot. Bonds1

About 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane

1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane (PubChem CID 15650121) has the molecular formula C20H26Br4 and a molecular weight of 586.04 g/mol. Its IUPAC name is 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane.

Molecular Properties

Compound Name1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane
PubChem CID15650121
Molecular FormulaC20H26Br4
Molecular Weight586.04 g/mol
Exact Mass581.88
IUPAC Name1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane
SMILESBrC12CC3CC(Br)(C1)CC(C14CC5CC(Br)(CC(Br)(C5)C1)C4)(C3)C2
InChIInChI=1S/C20H26Br4/c21-17-3-13-1-15(7-17,8-18(22,4-13)11-17)16-2-14-5-19(23,9-16)12-20(24,6-14)10-16/h13-14H,1-12H2
InChIKeyGEINHROHAQATKC-UHFFFAOYSA-N
XLogP7.49
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.04
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(1-adamantyl)adamantane;1,3-dibromo-5-[3-(3-bromo-1-adamantyl)-1-adamantyl]adamantane;methane
CID 157458971
(1S,3R,5S,7S)-1-bromo-3-[(1R,3S,5S,7S)-3-bromo-5-tert-butyl-1-adamantyl]-5-tert-butyladamantane
CID 102020002
1-bromo-3,5-di(propan-2-yl)adamantane
CID 22763947
(1S,3R)-tetracyclo[3.3.1.13,7.01,3]decane-5-carbonitrile
CID 122366857
(5S,7R)-3-bromoadamantan-1-amine
CID 97466147
(1R,3R,5R,7S)-3-bromo-5-methyladamantane-1-carboxylic acid
CID 98043055
5-(1-adamantyl)adamantane-1,3-diol
CID 68810995
1,4-dibromoadamantane
CID 4533350
5-bromoadamantan-2-ol
CID 12660030
1-[3,5-bis(4-bromo-2-methylphenyl)-1-adamantyl]-3,5-bis(4-bromo-2-methylphenyl)adamantane
CID 87615058
(5R,7R)-1-bromo-3-[[(5R,7R)-3-bromo-1-adamantyl]-chlorophosphoryl]adamantane
CID 129430715
3-bromo-N',N'-dimethyladamantane-1-carbohydrazide
CID 5120362

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane?
The IUPAC name of 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane (CID 15650121) is 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane.
What is the SMILES notation for 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane?
The canonical SMILES for 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane is BrC12CC3CC(Br)(C1)CC(C14CC5CC(Br)(CC(Br)(C5)C1)C4)(C3)C2.
What is the InChIKey of 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane?
The InChIKey is GEINHROHAQATKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Br4/c21-17-3-13-1-15(7-17,8-18(22,4-13)11-17)16-2-14-5-19(23,9-16)12-20(24,6-14)10-16/h13-14H,1-12H2.
What are the key properties of 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane?
1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane has a molecular weight of 586.04 g/mol, XLogP of 7.49, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-5-(3,5-dibromo-1-adamantyl)adamantane is sourced from PubChem (CID 15650121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).