adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid

C39H44Br3F3O4S — CID 164992510

IUPACadamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid
SMILESBrc1ccc(C23CC4CC(C2)CC(c2ccc(Br)cc2)(C4)C3)cc1.Brc1ccccc1.O=S(=O)(O)C(F)(F)F.OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H22Br2.C10H16O.C6H5Br.CHF3O3S/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18;11-10-4-7-1-8(5-10)3-9(2-7)6-10;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-8,15-16H,9-14H2;7-9,11H,1-6H2;1-5H;(H,5,6,7)
InChIKeyHBEVWPCEESXZKC-UHFFFAOYSA-N
MW905.55 g/mol
LogP11.79
Rot. Bonds2

About adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid

adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid (PubChem CID 164992510) has the molecular formula C39H44Br3F3O4S and a molecular weight of 905.55 g/mol. Its IUPAC name is adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nameadamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid
PubChem CID164992510
Molecular FormulaC39H44Br3F3O4S
Molecular Weight905.55 g/mol
Exact Mass902.05
IUPAC Nameadamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid
SMILESBrc1ccc(C23CC4CC(C2)CC(c2ccc(Br)cc2)(C4)C3)cc1.Brc1ccccc1.O=S(=O)(O)C(F)(F)F.OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H22Br2.C10H16O.C6H5Br.CHF3O3S/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18;11-10-4-7-1-8(5-10)3-9(2-7)6-10;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-8,15-16H,9-14H2;7-9,11H,1-6H2;1-5H;(H,5,6,7)
InChIKeyHBEVWPCEESXZKC-UHFFFAOYSA-N
XLogP11.79
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.55
LogP ≤ 511.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703
1,3-bis(3-bromophenyl)adamantane
CID 13449972
1,1-difluoro-2-oxo-2-[2-[(3-phenyl-1-adamantyl)oxy]ethoxy]ethanesulfonic acid
CID 88954565
4-[3-[4-[3-(4-bromophenyl)-1-adamantyl]phenyl]phenyl]-2,6-diphenylpyridine
CID 164818783
3-(4-aminophenyl)adamantan-1-ol
CID 2834348
4-(1-adamantyl)benzenesulfonic acid
CID 58030638
[3-(4-bromophenyl)-1-adamantyl]methanamine chloride
CID 53352627
3-[4-(1-adamantyl)phenoxy]sulfanyl-1,1,2,2,3,3-hexafluoropropane-1-sulfonic acid
CID 123959822
1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
CID 158364084
3-[4-[4-(3-carboxy-1-adamantyl)phenyl]phenyl]adamantane-1-carboxylic acid
CID 14511576
N-[4-[(5R,7R)-3-phenyl-1-adamantyl]phenyl]benzamide
CID 98144092
(5R,7R)-3-(4-nitrophenyl)adamantan-1-ol
CID 98092473

Frequently Asked Questions

What is the IUPAC name of adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid?
The IUPAC name of adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid (CID 164992510) is adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid.
What is the SMILES notation for adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid?
The canonical SMILES for adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid is Brc1ccc(C23CC4CC(C2)CC(c2ccc(Br)cc2)(C4)C3)cc1.Brc1ccccc1.O=S(=O)(O)C(F)(F)F.OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid?
The InChIKey is HBEVWPCEESXZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22Br2.C10H16O.C6H5Br.CHF3O3S/c23-19-5-1-17(2-6-19)21-10-15-9-16(11-21)13-22(12-15,14-21)18-3-7-20(24)8-4-18;11-10-4-7-1-8(5-10)3-9(2-7)6-10;7-6-4-2-1-3-5-6;2-1(3,4)8(5,6)7/h1-8,15-16H,9-14H2;7-9,11H,1-6H2;1-5H;(H,5,6,7).
What are the key properties of adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid?
adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid has a molecular weight of 905.55 g/mol, XLogP of 11.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-ol;1,3-bis(4-bromophenyl)adamantane;bromobenzene;trifluoromethanesulfonic acid is sourced from PubChem (CID 164992510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).