5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine

C48H31BN2O — CID 168848157

IUPAC5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4c(-c5ccc6oc7ccccc7c6c5)cccc43)c2)cc1
InChIInChI=1S/C48H31BN2O/c1-2-14-33(15-3-1)49-42-23-8-4-18-37(42)38-19-5-10-25-44(38)51(49)35-17-12-16-34(31-35)50-43-24-9-6-21-40(43)48-36(22-13-26-45(48)50)32-28-29-47-41(30-32)39-20-7-11-27-46(39)52-47/h1-31H
InChIKeyFJTLLMKTORHSDG-UHFFFAOYSA-N
MW662.60 g/mol
LogP11.27
Rot. Bonds4

About 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine

5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine (PubChem CID 168848157) has the molecular formula C48H31BN2O and a molecular weight of 662.60 g/mol. Its IUPAC name is 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
PubChem CID168848157
Molecular FormulaC48H31BN2O
Molecular Weight662.60 g/mol
Exact Mass662.25
IUPAC Name5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4c(-c5ccc6oc7ccccc7c6c5)cccc43)c2)cc1
InChIInChI=1S/C48H31BN2O/c1-2-14-33(15-3-1)49-42-23-8-4-18-37(42)38-19-5-10-25-44(38)51(49)35-17-12-16-34(31-35)50-43-24-9-6-21-40(43)48-36(22-13-26-45(48)50)32-28-29-47-41(30-32)39-20-7-11-27-46(39)52-47/h1-31H
InChIKeyFJTLLMKTORHSDG-UHFFFAOYSA-N
XLogP11.27
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.60
LogP ≤ 511.27
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

6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
CID 168848168
6-(4-dibenzofuran-1-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 140842833
3,6-di(dibenzofuran-2-yl)-9-[2-[4-(9-phenylcarbazol-4-yl)phenyl]phenyl]carbazole
CID 166037350
4-(8-carbazol-9-yldibenzofuran-2-yl)-9-phenylcarbazole
CID 149044297
4-[9-(2-dibenzofuran-3-ylphenyl)carbazol-2-yl]-9-phenylcarbazole
CID 166509813
4-dibenzofuran-2-yl-9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
CID 176837796
4-[9-(2-dibenzofuran-1-ylphenyl)carbazol-2-yl]-9-phenylcarbazole
CID 166510148
9-dibenzofuran-2-yl-5-phenyl-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 170072865
6-(3-carbazol-9-ylcarbazol-9-yl)-9-phenyl-2-[9-[9-[7-[9-[9-(9-phenylcarbazol-4-yl)carbazol-3-yl]carbazol-3-yl]dibenzofuran-2-yl]carbazol-3-yl]carbazol-4-yl]carbazole
CID 167259999
4-[9-(2-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-phenylcarbazole;4-[9-(2-dibenzofuran-4-ylphenyl)carbazol-2-yl]-9-phenylcarbazole;4-[9-(3-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-phenylcarbazole;4-[9-(3-dibenzofuran-4-ylphenyl)carbazol-2-yl]-9-phenylcarbazole;4-[9-(4-dibenzofuran-2-ylphenyl)carbazol-2-yl]-9-phenylcarbazole;4-[9-(4-dibenzofuran-4-ylphenyl)carbazol-2-yl]-9-phenylcarbazole;4-[9-[3-(3-dibenzofuran-1-ylphenyl)phenyl]carbazol-2-yl]-9-phenylcarbazole;4-[9-[3-(3-dibenzofuran-4-ylphenyl)phenyl]carbazol-2-yl]-9-phenylcarbazole
CID 167569860
9-phenyl-14-[9-(9-phenylcarbazol-3-yl)dibenzofuran-2-yl]-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 134515861
9-(9-dibenzofuran-2-yldibenzofuran-1-yl)carbazole
CID 170276500

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
The IUPAC name of 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine (CID 168848157) is 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine.
What is the SMILES notation for 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
The canonical SMILES for 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine is c1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4c(-c5ccc6oc7ccccc7c6c5)cccc43)c2)cc1.
What is the InChIKey of 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
The InChIKey is FJTLLMKTORHSDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31BN2O/c1-2-14-33(15-3-1)49-42-23-8-4-18-37(42)38-19-5-10-25-44(38)51(49)35-17-12-16-34(31-35)50-43-24-9-6-21-40(43)48-36(22-13-26-45(48)50)32-28-29-47-41(30-32)39-20-7-11-27-46(39)52-47/h1-31H.
What are the key properties of 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine has a molecular weight of 662.60 g/mol, XLogP of 11.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-dibenzofuran-2-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 168848157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).