bis(adamantane-1-carboxylic acid);iodobenzene

C28H37IO4 — CID 175091348

IUPACbis(adamantane-1-carboxylic acid);iodobenzene
SMILESIc1ccccc1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C11H16O2.C6H5I/c2*12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;7-6-4-2-1-3-5-6/h2*7-9H,1-6H2,(H,12,13);1-5H
InChIKeyZKMHVSOEIFDBAN-UHFFFAOYSA-N
MW564.50 g/mol
LogP6.87
Rot. Bonds2

About bis(adamantane-1-carboxylic acid);iodobenzene

bis(adamantane-1-carboxylic acid);iodobenzene (PubChem CID 175091348) has the molecular formula C28H37IO4 and a molecular weight of 564.50 g/mol. Its IUPAC name is bis(adamantane-1-carboxylic acid);iodobenzene.

Molecular Properties

Compound Namebis(adamantane-1-carboxylic acid);iodobenzene
PubChem CID175091348
Molecular FormulaC28H37IO4
Molecular Weight564.50 g/mol
Exact Mass564.17
IUPAC Namebis(adamantane-1-carboxylic acid);iodobenzene
SMILESIc1ccccc1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/2C11H16O2.C6H5I/c2*12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;7-6-4-2-1-3-5-6/h2*7-9H,1-6H2,(H,12,13);1-5H
InChIKeyZKMHVSOEIFDBAN-UHFFFAOYSA-N
XLogP6.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.50
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

adamantane-1-carboxylic acid;benzamide
CID 175381809
adamantane-1-carboxylic acid;cobalt
CID 174948331
adamantane-1-carboxylic acid;hydrobromide
CID 175234233
acetic acid;adamantane-1-carboxylic acid
CID 67530595
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
S-phenyl adamantane-1-carbothioate
CID 139084175
1-adamantyl(1,3-dihydroisoindol-2-yl)methanone
CID 71559523
N-(benzenecarbonothioyl)adamantane-1-carboxamide
CID 135032274
N'-benzyladamantane-1-carboximidamide
CID 18373602
3-(1-adamantyl)-2-methyl-3-phenylprop-2-enoic acid
CID 68789532
N-[2-[adamantane-1-carbonyl(1-adamantyl)amino]phenyl]-N-(1-adamantyl)adamantane-1-carboxamide
CID 171577021
iodobenzene;propan-2-one
CID 159413459

Frequently Asked Questions

What is the IUPAC name of bis(adamantane-1-carboxylic acid);iodobenzene?
The IUPAC name of bis(adamantane-1-carboxylic acid);iodobenzene (CID 175091348) is bis(adamantane-1-carboxylic acid);iodobenzene.
What is the SMILES notation for bis(adamantane-1-carboxylic acid);iodobenzene?
The canonical SMILES for bis(adamantane-1-carboxylic acid);iodobenzene is Ic1ccccc1.O=C(O)C12CC3CC(CC(C3)C1)C2.O=C(O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of bis(adamantane-1-carboxylic acid);iodobenzene?
The InChIKey is ZKMHVSOEIFDBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H16O2.C6H5I/c2*12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11;7-6-4-2-1-3-5-6/h2*7-9H,1-6H2,(H,12,13);1-5H.
What are the key properties of bis(adamantane-1-carboxylic acid);iodobenzene?
bis(adamantane-1-carboxylic acid);iodobenzene has a molecular weight of 564.50 g/mol, XLogP of 6.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(adamantane-1-carboxylic acid);iodobenzene is sourced from PubChem (CID 175091348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).