cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid

C39H29BN2O — CID 145017209

IUPACcyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid
SMILESOB(c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1)C1CC1
InChIInChI=1S/C39H29BN2O/c43-40(28-19-20-28)29-9-8-12-31(25-29)42-37-16-7-5-14-33(37)35-24-27(18-22-39(35)42)26-17-21-38-34(23-26)32-13-4-6-15-36(32)41(38)30-10-2-1-3-11-30/h1-18,21-25,28,43H,19-20H2
InChIKeyRTJOQQKAVIRHLK-UHFFFAOYSA-N
MW552.49 g/mol
LogP8.90
Rot. Bonds5

About cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid

cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid (PubChem CID 145017209) has the molecular formula C39H29BN2O and a molecular weight of 552.49 g/mol. Its IUPAC name is cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid.

Molecular Properties

Compound Namecyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid
PubChem CID145017209
Molecular FormulaC39H29BN2O
Molecular Weight552.49 g/mol
Exact Mass552.24
IUPAC Namecyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid
SMILESOB(c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1)C1CC1
InChIInChI=1S/C39H29BN2O/c43-40(28-19-20-28)29-9-8-12-31(25-29)42-37-16-7-5-14-33(37)35-24-27(18-22-39(35)42)26-17-21-38-34(23-26)32-13-4-6-15-36(32)41(38)30-10-2-1-3-11-30/h1-18,21-25,28,43H,19-20H2
InChIKeyRTJOQQKAVIRHLK-UHFFFAOYSA-N
XLogP8.90
TPSA30.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.49
LogP ≤ 58.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,9-diphenyl-6-[9-(3-phenylphenyl)carbazol-3-yl]carbazole
CID 118449494
3-[9-[9-(3-carbazol-9-ylphenyl)carbazol-3-yl]carbazol-3-yl]-9-phenylcarbazole
CID 170315703
bis(3-carbazol-9-yl-9-phenyl-6-(9-phenylcarbazol-3-yl)carbazole);9-phenyl-3,6-bis(9-phenylcarbazol-3-yl)carbazole
CID 159641883
3-(9-phenylcarbazol-3-yl)-9-[9-(9-phenylcarbazol-3-yl)carbazol-3-yl]carbazole
CID 174179535
3-(9-phenylcarbazol-3-yl)-9-[3-(4-phenylphenyl)phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161279377
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 161418420
9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 118014168
3-(9-phenylcarbazol-3-yl)-9-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]carbazole;9-(3-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(4-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 158435002
3-(4-carbazol-9-ylphenyl)-9-(3-phenylphenyl)carbazole;3-(4-carbazol-9-ylphenyl)-9-(4-phenylphenyl)carbazole;3-(4-carbazol-9-ylphenyl)-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 159533505
3,9-diphenyl-6-[3-[3-[3-[3-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole;3,9-diphenyl-6-[4-[4-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 161263241
3-[4-(6,9-diphenylcarbazol-3-yl)phenyl]-6,9-diphenylcarbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(3-phenylphenyl)carbazole;9-phenyl-3-[4-(9-phenylcarbazol-3-yl)phenyl]-6-(4-phenylphenyl)carbazole;9-phenyl-3-(4-phenylphenyl)-6-[4-[9-phenyl-6-(4-phenylphenyl)carbazol-3-yl]phenyl]carbazole
CID 165019259
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid?
The IUPAC name of cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid (CID 145017209) is cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid.
What is the SMILES notation for cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid?
The canonical SMILES for cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid is OB(c1cccc(-n2c3ccccc3c3cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc32)c1)C1CC1.
What is the InChIKey of cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid?
The InChIKey is RTJOQQKAVIRHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H29BN2O/c43-40(28-19-20-28)29-9-8-12-31(25-29)42-37-16-7-5-14-33(37)35-24-27(18-22-39(35)42)26-17-21-38-34(23-26)32-13-4-6-15-36(32)41(38)30-10-2-1-3-11-30/h1-18,21-25,28,43H,19-20H2.
What are the key properties of cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid?
cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid has a molecular weight of 552.49 g/mol, XLogP of 8.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]borinic acid is sourced from PubChem (CID 145017209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).