[4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid

C36H27BN2O2 — CID 171410503

IUPAC[4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C36H27BN2O2/c40-37(41)28-20-24-31(25-21-28)38(30-22-18-27(19-23-30)26-10-3-1-4-11-26)34-16-9-17-35-36(34)32-14-7-8-15-33(32)39(35)29-12-5-2-6-13-29/h1-25,40-41H
InChIKeySKFVYMFGIVXSBT-UHFFFAOYSA-N
MW530.44 g/mol
LogP7.60
Rot. Bonds6

About [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid

[4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid (PubChem CID 171410503) has the molecular formula C36H27BN2O2 and a molecular weight of 530.44 g/mol. Its IUPAC name is [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid
PubChem CID171410503
Molecular FormulaC36H27BN2O2
Molecular Weight530.44 g/mol
Exact Mass530.22
IUPAC Name[4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid
SMILESOB(O)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2c2ccccc2n3-c2ccccc2)cc1
InChIInChI=1S/C36H27BN2O2/c40-37(41)28-20-24-31(25-21-28)38(30-22-18-27(19-23-30)26-10-3-1-4-11-26)34-16-9-17-35-36(34)32-14-7-8-15-33(32)39(35)29-12-5-2-6-13-29/h1-25,40-41H
InChIKeySKFVYMFGIVXSBT-UHFFFAOYSA-N
XLogP7.60
TPSA48.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.44
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

9-(4-methylphenyl)-N,N-bis(4-phenylphenyl)carbazol-4-amine
CID 90377540
2-N,4-N,4-N-triphenyl-2-N-(9-phenylcarbazol-4-yl)-9-(4-phenylphenyl)carbazole-2,4-diamine
CID 154965850
9-phenyl-N-(4-phenylphenyl)-N-[4-[3-phenyl-5-(9-phenylcarbazol-4-yl)phenyl]phenyl]carbazol-4-amine
CID 176878123
N-[4-(9-methylcarbazol-2-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-4-amine
CID 177077786
N,9-diphenyl-N-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]carbazol-4-amine
CID 174257716
N-phenyl-N-(9-phenylcarbazol-4-yl)-9-(4-phenylphenyl)carbazol-1-amine
CID 155004275
9-(4-methoxyphenyl)-N,N-bis(4-phenylphenyl)carbazol-4-amine
CID 90377538
N-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-4-amine
CID 174258250
9-(4-bromophenyl)carbazole;N-[4-(4-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline;[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]boronic acid
CID 161144938
N,9-diphenyl-N-[10-(4-phenylphenyl)phenanthren-9-yl]carbazol-4-amine
CID 155305653
9-phenyl-N-(9-phenylcarbazol-4-yl)-N-[9-(3-phenylphenyl)carbazol-2-yl]carbazol-2-amine
CID 170286782
N,N,9-tris(4-phenylphenyl)carbazol-2-amine;N,N,9-tris(4-phenylphenyl)carbazol-3-amine;N,N,9-tris(4-phenylphenyl)carbazol-4-amine
CID 159285167

Frequently Asked Questions

What is the IUPAC name of [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid?
The IUPAC name of [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid (CID 171410503) is [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid.
What is the SMILES notation for [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid?
The canonical SMILES for [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid is OB(O)c1ccc(N(c2ccc(-c3ccccc3)cc2)c2cccc3c2c2ccccc2n3-c2ccccc2)cc1.
What is the InChIKey of [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid?
The InChIKey is SKFVYMFGIVXSBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H27BN2O2/c40-37(41)28-20-24-31(25-21-28)38(30-22-18-27(19-23-30)26-10-3-1-4-11-26)34-16-9-17-35-36(34)32-14-7-8-15-33(32)39(35)29-12-5-2-6-13-29/h1-25,40-41H.
What are the key properties of [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid?
[4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid has a molecular weight of 530.44 g/mol, XLogP of 7.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-phenyl-N-(9-phenylcarbazol-4-yl)anilino)phenyl]boronic acid is sourced from PubChem (CID 171410503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).