benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium

C38H39BIO3+ — CID 87289195

IUPACbenzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.OB(O)Oc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C20H26I.C18H13BO3/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;20-19(21)22-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h7-14H,1-6H3;1-11,20-21H/q+1;
InChIKeyUDPBXZLAPUMAJP-UHFFFAOYSA-N
MW681.44 g/mol
LogP5.90
Rot. Bonds4

About benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium

benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium (PubChem CID 87289195) has the molecular formula C38H39BIO3+ and a molecular weight of 681.44 g/mol. Its IUPAC name is benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium.

Molecular Properties

Compound Namebenzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium
PubChem CID87289195
Molecular FormulaC38H39BIO3+
Molecular Weight681.44 g/mol
Exact Mass681.20
IUPAC Namebenzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium
SMILESCC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.OB(O)Oc1cccc2ccc3cc4ccccc4cc3c12
InChIInChI=1S/C20H26I.C18H13BO3/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;20-19(21)22-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h7-14H,1-6H3;1-11,20-21H/q+1;
InChIKeyUDPBXZLAPUMAJP-UHFFFAOYSA-N
XLogP5.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.44
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium?
The IUPAC name of benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium (CID 87289195) is benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium.
What is the SMILES notation for benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium?
The canonical SMILES for benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium is CC(C)(C)c1ccc([I+]c2ccc(C(C)(C)C)cc2)cc1.OB(O)Oc1cccc2ccc3cc4ccccc4cc3c12.
What is the InChIKey of benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium?
The InChIKey is UDPBXZLAPUMAJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26I.C18H13BO3/c1-19(2,3)15-7-11-17(12-8-15)21-18-13-9-16(10-14-18)20(4,5)6;20-19(21)22-17-7-3-6-12-8-9-15-10-13-4-1-2-5-14(13)11-16(15)18(12)17/h7-14H,1-6H3;1-11,20-21H/q+1;.
What are the key properties of benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium?
benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium has a molecular weight of 681.44 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[a]anthracen-1-yloxyboronic acid;bis(4-tert-butylphenyl)iodanium is sourced from PubChem (CID 87289195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).