[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid

C36H25BN2O2 — CID 70661123

IUPAC[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1n2-c1ccccc1
InChIInChI=1S/C36H25BN2O2/c40-37(41)26-17-20-36-32(23-26)31-22-25(16-19-35(31)39(36)28-11-5-2-6-12-28)24-15-18-34-30(21-24)29-13-7-8-14-33(29)38(34)27-9-3-1-4-10-27/h1-23,40-41H
InChIKeyLDKOCTYZOQNBJM-UHFFFAOYSA-N
MW528.42 g/mol
LogP7.23
Rot. Bonds4

About [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid

[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid (PubChem CID 70661123) has the molecular formula C36H25BN2O2 and a molecular weight of 528.42 g/mol. Its IUPAC name is [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid.

Molecular Properties

Compound Name[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid
PubChem CID70661123
Molecular FormulaC36H25BN2O2
Molecular Weight528.42 g/mol
Exact Mass528.20
IUPAC Name[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid
SMILESOB(O)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1n2-c1ccccc1
InChIInChI=1S/C36H25BN2O2/c40-37(41)26-17-20-36-32(23-26)31-22-25(16-19-35(31)39(36)28-11-5-2-6-12-28)24-15-18-34-30(21-24)29-13-7-8-14-33(29)38(34)27-9-3-1-4-10-27/h1-23,40-41H
InChIKeyLDKOCTYZOQNBJM-UHFFFAOYSA-N
XLogP7.23
TPSA50.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.42
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid?
The IUPAC name of [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid (CID 70661123) is [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid.
What is the SMILES notation for [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid?
The canonical SMILES for [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid is OB(O)c1ccc2c(c1)c1cc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)ccc1n2-c1ccccc1.
What is the InChIKey of [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid?
The InChIKey is LDKOCTYZOQNBJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BN2O2/c40-37(41)26-17-20-36-32(23-26)31-22-25(16-19-35(31)39(36)28-11-5-2-6-12-28)24-15-18-34-30(21-24)29-13-7-8-14-33(29)38(34)27-9-3-1-4-10-27/h1-23,40-41H.
What are the key properties of [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid?
[9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid has a molecular weight of 528.42 g/mol, XLogP of 7.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [9-phenyl-6-(9-phenylcarbazol-3-yl)carbazol-3-yl]boronic acid is sourced from PubChem (CID 70661123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).