5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine

C48H32BN3 — CID 168848251

IUPAC5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc1
InChIInChI=1S/C48H32BN3/c1-2-15-33(16-3-1)49-43-24-9-4-19-37(43)38-20-8-13-28-48(38)52(49)36-18-14-17-34(31-36)50-46-27-12-7-23-41(46)42-32-35(29-30-47(42)50)51-44-25-10-5-21-39(44)40-22-6-11-26-45(40)51/h1-32H
InChIKeyBYGHGFPAIAUOMF-UHFFFAOYSA-N
MW661.62 g/mol
LogP10.81
Rot. Bonds4

About 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine

5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine (PubChem CID 168848251) has the molecular formula C48H32BN3 and a molecular weight of 661.62 g/mol. Its IUPAC name is 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
PubChem CID168848251
Molecular FormulaC48H32BN3
Molecular Weight661.62 g/mol
Exact Mass661.27
IUPAC Name5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc1
InChIInChI=1S/C48H32BN3/c1-2-15-33(16-3-1)49-43-24-9-4-19-37(43)38-20-8-13-28-48(38)52(49)36-18-14-17-34(31-36)50-46-27-12-7-23-41(46)42-32-35(29-30-47(42)50)51-44-25-10-5-21-39(44)40-22-6-11-26-45(40)51/h1-32H
InChIKeyBYGHGFPAIAUOMF-UHFFFAOYSA-N
XLogP10.81
TPSA13.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.62
LogP ≤ 510.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848142
6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
CID 168848168
9-carbazol-9-yl-5,6-diphenylbenzo[c][1,2]benzazaborinine;5-(4-carbazol-9-ylphenyl)-6-phenylbenzo[c][1,2]benzazaborinine;6-(4-carbazol-9-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 157254105
5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848157
5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848164
5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine
CID 147438274
3-carbazol-9-yl-6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenylcarbazole
CID 146337769
2-phenyl-11-(9-phenylcarbazol-3-yl)-20-triphenylen-2-yl-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaene
CID 155614127
5-phenyl-6-(3-phenylphenyl)benzo[c][1,2]benzazaborinine
CID 140842894
28-phenyl-38-thia-2,28-diaza-15-boradecacyclo[20.18.0.02,15.03,8.09,14.016,21.024,39.025,37.027,35.029,34]tetraconta-1(22),3,5,7,9,11,13,16,18,20,23,25,27(35),29,31,33,36,39-octadecaene
CID 140834998
CID 174087188
CID 174087188
2-carbazol-9-yl-5,7-diphenylindolo[2,3-b]carbazole
CID 118504684

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
The IUPAC name of 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine (CID 168848251) is 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine.
What is the SMILES notation for 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
The canonical SMILES for 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine is c1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4cc(-n5c6ccccc6c6ccccc65)ccc43)c2)cc1.
What is the InChIKey of 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
The InChIKey is BYGHGFPAIAUOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32BN3/c1-2-15-33(16-3-1)49-43-24-9-4-19-37(43)38-20-8-13-28-48(38)52(49)36-18-14-17-34(31-36)50-46-27-12-7-23-41(46)42-32-35(29-30-47(42)50)51-44-25-10-5-21-39(44)40-22-6-11-26-45(40)51/h1-32H.
What are the key properties of 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine has a molecular weight of 661.62 g/mol, XLogP of 10.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 168848251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).