[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid

C34H23BO2 — CID 90071208

IUPAC[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C34H23BO2/c36-35(37)24-19-17-22(18-20-24)33-28-13-5-7-15-30(28)34(31-16-8-6-14-29(31)33)32-21-23-9-1-2-10-25(23)26-11-3-4-12-27(26)32/h1-21,36-37H
InChIKeyCKUUFENUANCLRM-UHFFFAOYSA-N
MW474.37 g/mol
LogP7.31
Rot. Bonds3

About [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid

[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid (PubChem CID 90071208) has the molecular formula C34H23BO2 and a molecular weight of 474.37 g/mol. Its IUPAC name is [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid
PubChem CID90071208
Molecular FormulaC34H23BO2
Molecular Weight474.37 g/mol
Exact Mass474.18
IUPAC Name[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid
SMILESOB(O)c1ccc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc1
InChIInChI=1S/C34H23BO2/c36-35(37)24-19-17-22(18-20-24)33-28-13-5-7-15-30(28)34(31-16-8-6-14-29(31)33)32-21-23-9-1-2-10-25(23)26-11-3-4-12-27(26)32/h1-21,36-37H
InChIKeyCKUUFENUANCLRM-UHFFFAOYSA-N
XLogP7.31
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.37
LogP ≤ 57.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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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Related Compounds

9-phenanthren-9-yl-10-(4-phenanthren-9-ylphenyl)anthracene
CID 59793080
9-phenanthren-9-yl-10-phenylanthracene
CID 59592440
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
9-phenanthren-9-yl-2-phenyl-10-(4-phenylphenyl)anthracene
CID 58323135
2-phenyl-10-(10-phenylanthracen-9-yl)phenanthrene
CID 123229235
9-bromoanthracene;9-bromo-10-(4-phenylphenyl)anthracene;9-(4-phenylphenyl)anthracene;(4-phenylphenyl)boronic acid
CID 161175388
9-phenanthren-9-yl-10-[4-(10-phenanthren-9-ylanthracen-9-yl)naphthalen-1-yl]anthracene
CID 59858844
2,9-bis(4-methylphenyl)-10-phenanthren-9-ylanthracene
CID 156622206
2-[10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]triphenylene
CID 59583053
9-naphthalen-2-yl-10-(10-naphthalen-2-ylanthracen-9-yl)anthracene;9-(4-naphthalen-2-ylphenyl)-10-phenylanthracene;9-phenanthren-9-yl-10-(10-phenanthren-9-ylanthracen-9-yl)anthracene;9-phenyl-10-[10-(4-phenylphenyl)anthracen-9-yl]anthracene
CID 159797606
21-bromopentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;(4-phenanthren-9-ylphenyl)boronic acid;21-(4-phenanthren-9-ylphenyl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 161227145
9-[4-[2,3,4,5,6-pentakis(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenanthrene
CID 23530038

Frequently Asked Questions

What is the IUPAC name of [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid?
The IUPAC name of [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid (CID 90071208) is [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid.
What is the SMILES notation for [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid?
The canonical SMILES for [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid is OB(O)c1ccc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3ccccc23)cc1.
What is the InChIKey of [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid?
The InChIKey is CKUUFENUANCLRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BO2/c36-35(37)24-19-17-22(18-20-24)33-28-13-5-7-15-30(28)34(31-16-8-6-14-29(31)33)32-21-23-9-1-2-10-25(23)26-11-3-4-12-27(26)32/h1-21,36-37H.
What are the key properties of [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid?
[4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid has a molecular weight of 474.37 g/mol, XLogP of 7.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(10-phenanthren-9-ylanthracen-9-yl)phenyl]boronic acid is sourced from PubChem (CID 90071208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).