5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine

C52H34BN5 — CID 168848164

IUPAC5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1
InChIInChI=1S/C52H34BN5/c1-2-18-36(19-3-1)53-44-27-10-4-21-38(44)39-22-9-15-32-50(39)58(53)37-20-16-17-35(33-37)45-34-51(56-46-28-11-5-23-40(46)41-24-6-12-29-47(41)56)55-52(54-45)57-48-30-13-7-25-42(48)43-26-8-14-31-49(43)57/h1-34H
InChIKeyXTSCIMPXUONVGJ-UHFFFAOYSA-N
MW739.69 g/mol
LogP11.26
Rot. Bonds5

About 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine

5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine (PubChem CID 168848164) has the molecular formula C52H34BN5 and a molecular weight of 739.69 g/mol. Its IUPAC name is 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
PubChem CID168848164
Molecular FormulaC52H34BN5
Molecular Weight739.69 g/mol
Exact Mass739.29
IUPAC Name5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1
InChIInChI=1S/C52H34BN5/c1-2-18-36(19-3-1)53-44-27-10-4-21-38(44)39-22-9-15-32-50(39)58(53)37-20-16-17-35(33-37)45-34-51(56-46-28-11-5-23-40(46)41-24-6-12-29-47(41)56)55-52(54-45)57-48-30-13-7-25-42(48)43-26-8-14-31-49(43)57/h1-34H
InChIKeyXTSCIMPXUONVGJ-UHFFFAOYSA-N
XLogP11.26
TPSA38.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.69
LogP ≤ 511.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848251
5-[3-[3-[3-(2,6-diphenylphenyl)carbazol-9-yl]carbazol-9-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848142
9-[2-carbazol-9-yl-6-[3-[3-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-phenylphenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943440
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
3-(9-phenylcarbazol-3-yl)-9-[4-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]-6-(2-phenylphenyl)pyrimidin-2-yl]carbazole
CID 134236891
9-[4-[2-carbazol-9-yl-6-(3-carbazol-9-ylphenyl)phenyl]-6-(1,2,3,4-tetradeuteriocarbazol-9-yl)pyrimidin-2-yl]-1,2,3,4-tetradeuteriocarbazole
CID 171578630
9-[2-carbazol-9-yl-6-[4-[3-[4-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-(4-phenylphenyl)phenyl]phenyl]pyrimidin-4-yl]carbazole
CID 58943683
[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-triphenylgermane
CID 170681775
3-[3-carbazol-9-yl-2-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-9-phenylcarbazole
CID 171578191
3-[9-[4-(2,6-diphenylphenyl)-6-[2-(9-phenylcarbazol-3-yl)carbazol-9-yl]pyrimidin-2-yl]carbazol-2-yl]-9-phenylcarbazole
CID 134236901
12-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-5-(3-phenylphenyl)indolo[3,2-c]carbazole
CID 166922873

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
The IUPAC name of 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine (CID 168848164) is 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine.
What is the SMILES notation for 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
The canonical SMILES for 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine is c1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-c3cc(-n4c5ccccc5c5ccccc54)nc(-n4c5ccccc5c5ccccc54)n3)c2)cc1.
What is the InChIKey of 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
The InChIKey is XTSCIMPXUONVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34BN5/c1-2-18-36(19-3-1)53-44-27-10-4-21-38(44)39-22-9-15-32-50(39)58(53)37-20-16-17-35(33-37)45-34-51(56-46-28-11-5-23-40(46)41-24-6-12-29-47(41)56)55-52(54-45)57-48-30-13-7-25-42(48)43-26-8-14-31-49(43)57/h1-34H.
What are the key properties of 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine?
5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine has a molecular weight of 739.69 g/mol, XLogP of 11.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2,6-di(carbazol-9-yl)pyrimidin-4-yl]phenyl]-6-phenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 168848164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).