[4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid

C42H55B2NO4 — CID 122367339

IUPAC[4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid
SMILESCCCCCCCCCCCCCCn1c2ccc(-c3c(C)cc(B(O)O)cc3C)cc2c2cc(-c3c(C)cc(B(O)O)cc3C)ccc21
InChIInChI=1S/C42H55B2NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-22-45-39-20-18-33(41-29(2)23-35(43(46)47)24-30(41)3)27-37(39)38-28-34(19-21-40(38)45)42-31(4)25-36(44(48)49)26-32(42)5/h18-21,23-28,46-49H,6-17,22H2,1-5H3
InChIKeyWHVXKKOKVIHSSJ-UHFFFAOYSA-N
MW659.53 g/mol
LogP8.42
Rot. Bonds17

About [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid

[4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid (PubChem CID 122367339) has the molecular formula C42H55B2NO4 and a molecular weight of 659.53 g/mol. Its IUPAC name is [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid
PubChem CID122367339
Molecular FormulaC42H55B2NO4
Molecular Weight659.53 g/mol
Exact Mass659.43
IUPAC Name[4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid
SMILESCCCCCCCCCCCCCCn1c2ccc(-c3c(C)cc(B(O)O)cc3C)cc2c2cc(-c3c(C)cc(B(O)O)cc3C)ccc21
InChIInChI=1S/C42H55B2NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-22-45-39-20-18-33(41-29(2)23-35(43(46)47)24-30(41)3)27-37(39)38-28-34(19-21-40(38)45)42-31(4)25-36(44(48)49)26-32(42)5/h18-21,23-28,46-49H,6-17,22H2,1-5H3
InChIKeyWHVXKKOKVIHSSJ-UHFFFAOYSA-N
XLogP8.42
TPSA85.85 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.53
LogP ≤ 58.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid?
The IUPAC name of [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid (CID 122367339) is [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid.
What is the SMILES notation for [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid?
The canonical SMILES for [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid is CCCCCCCCCCCCCCn1c2ccc(-c3c(C)cc(B(O)O)cc3C)cc2c2cc(-c3c(C)cc(B(O)O)cc3C)ccc21.
What is the InChIKey of [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid?
The InChIKey is WHVXKKOKVIHSSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H55B2NO4/c1-6-7-8-9-10-11-12-13-14-15-16-17-22-45-39-20-18-33(41-29(2)23-35(43(46)47)24-30(41)3)27-37(39)38-28-34(19-21-40(38)45)42-31(4)25-36(44(48)49)26-32(42)5/h18-21,23-28,46-49H,6-17,22H2,1-5H3.
What are the key properties of [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid?
[4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid has a molecular weight of 659.53 g/mol, XLogP of 8.42, 17 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4-borono-2,6-dimethylphenyl)-9-tetradecylcarbazol-3-yl]-3,5-dimethylphenyl]boronic acid is sourced from PubChem (CID 122367339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).