1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid

C34H38BBrO6 — CID 160919573

IUPAC1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid
SMILESBrc1ccc(C2CCCCC2)cc1.O=Cc1ccc(-c2ccc(C3CCCCC3)cc2)o1.O=Cc1ccc(B(O)O)o1
InChIInChI=1S/C17H18O2.C12H15Br.C5H5BO4/c18-12-16-10-11-17(19-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-3-4-1-2-5(10-4)6(8)9/h6-13H,1-5H2;6-10H,1-5H2;1-3,8-9H
InChIKeySRVSNQQYXLLEND-UHFFFAOYSA-N
MW633.39 g/mol
LogP8.08
Rot. Bonds6

About 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid

1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid (PubChem CID 160919573) has the molecular formula C34H38BBrO6 and a molecular weight of 633.39 g/mol. Its IUPAC name is 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid.

Molecular Properties

Compound Name1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid
PubChem CID160919573
Molecular FormulaC34H38BBrO6
Molecular Weight633.39 g/mol
Exact Mass632.19
IUPAC Name1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid
SMILESBrc1ccc(C2CCCCC2)cc1.O=Cc1ccc(-c2ccc(C3CCCCC3)cc2)o1.O=Cc1ccc(B(O)O)o1
InChIInChI=1S/C17H18O2.C12H15Br.C5H5BO4/c18-12-16-10-11-17(19-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-3-4-1-2-5(10-4)6(8)9/h6-13H,1-5H2;6-10H,1-5H2;1-3,8-9H
InChIKeySRVSNQQYXLLEND-UHFFFAOYSA-N
XLogP8.08
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.39
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-(4-bromophenyl)furan-2-carbaldehyde
CID 619577
N-cyclohexyl-2-[4-(5-formylfuran-2-yl)phenyl]acetamide
CID 169333438
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-1-(4-cyclohexylphenyl)prop-2-en-1-one
CID 16649181
2-[5-(4-cyclohexylphenyl)furan-2-yl]acetic acid
CID 82368596
(4-bromophenyl)-(4-cyclohexylphenyl)methanone
CID 43338426
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
5-(4-formylphenyl)furan-2-carbaldehyde
CID 7183276
4-bromobenzaldehyde;4-cyclopropylbenzaldehyde;cyclopropylboronic acid
CID 160651419
1-[[5-(4-bromophenyl)furan-2-yl]methylideneamino]-3-cyclohexylthiourea
CID 5056842
1-cyclohexyl-4-(4-cyclohexylphenyl)benzene;hydrogen peroxide
CID 175051125
5-(4-sulfanylphenyl)furan-2-carbaldehyde
CID 169336212
4-(4-bromophenyl)cyclohexane-1-carbaldehyde
CID 19097901

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid?
The IUPAC name of 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid (CID 160919573) is 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid.
What is the SMILES notation for 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid?
The canonical SMILES for 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid is Brc1ccc(C2CCCCC2)cc1.O=Cc1ccc(-c2ccc(C3CCCCC3)cc2)o1.O=Cc1ccc(B(O)O)o1.
What is the InChIKey of 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid?
The InChIKey is SRVSNQQYXLLEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O2.C12H15Br.C5H5BO4/c18-12-16-10-11-17(19-16)15-8-6-14(7-9-15)13-4-2-1-3-5-13;13-12-8-6-11(7-9-12)10-4-2-1-3-5-10;7-3-4-1-2-5(10-4)6(8)9/h6-13H,1-5H2;6-10H,1-5H2;1-3,8-9H.
What are the key properties of 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid?
1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid has a molecular weight of 633.39 g/mol, XLogP of 8.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-cyclohexylbenzene;5-(4-cyclohexylphenyl)furan-2-carbaldehyde;(5-formylfuran-2-yl)boronic acid is sourced from PubChem (CID 160919573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).