6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine

C42H29BN2 — CID 168848168

IUPAC6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C42H29BN2/c1-3-14-30(15-4-1)31-26-27-41-38(28-31)37-22-8-11-24-40(37)44(41)33-18-13-19-34(29-33)45-42-25-12-9-21-36(42)35-20-7-10-23-39(35)43(45)32-16-5-2-6-17-32/h1-29H
InChIKeyUOXRLVOLMQXDHA-UHFFFAOYSA-N
MW572.52 g/mol
LogP9.38
Rot. Bonds4

About 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine

6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine (PubChem CID 168848168) has the molecular formula C42H29BN2 and a molecular weight of 572.52 g/mol. Its IUPAC name is 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
PubChem CID168848168
Molecular FormulaC42H29BN2
Molecular Weight572.52 g/mol
Exact Mass572.24
IUPAC Name6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)cc1
InChIInChI=1S/C42H29BN2/c1-3-14-30(15-4-1)31-26-27-41-38(28-31)37-22-8-11-24-40(37)44(41)33-18-13-19-34(29-33)45-42-25-12-9-21-36(42)35-20-7-10-23-39(35)43(45)32-16-5-2-6-17-32/h1-29H
InChIKeyUOXRLVOLMQXDHA-UHFFFAOYSA-N
XLogP9.38
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 59.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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
5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848251
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
3-(9-phenylcarbazol-3-yl)-9-[2-[4-(4-phenylphenyl)phenyl]phenyl]carbazole;3-(9-phenylcarbazol-3-yl)-9-[3-[4-(4-phenylphenyl)phenyl]phenyl]carbazole
CID 161093250
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[2-[2-[4-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590633
9-(2-phenylphenyl)-3-[9-(2-phenylphenyl)carbazol-3-yl]carbazole;9-(2-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(2-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 159485345
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[3-(4-phenylphenyl)phenyl]carbazole;9-(2-phenylphenyl)-3-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(2-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 160944719
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[3-[4-[3-[3-[4-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590420
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(2-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(3-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 160721825
3,5,6-triphenylbenzo[c][1,2]benzazaborinine
CID 140842797
3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[2-(4-phenylphenyl)phenyl]carbazole;3-[9-(3-phenylphenyl)carbazol-3-yl]-9-[4-(3-phenylphenyl)phenyl]carbazole
CID 161451910

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine?
The IUPAC name of 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine (CID 168848168) is 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine.
What is the SMILES notation for 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine?
The canonical SMILES for 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine is c1ccc(B2c3ccccc3-c3ccccc3N2c2cccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)c2)cc1.
What is the InChIKey of 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine?
The InChIKey is UOXRLVOLMQXDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H29BN2/c1-3-14-30(15-4-1)31-26-27-41-38(28-31)37-22-8-11-24-40(37)44(41)33-18-13-19-34(29-33)45-42-25-12-9-21-36(42)35-20-7-10-23-39(35)43(45)32-16-5-2-6-17-32/h1-29H.
What are the key properties of 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine?
6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine has a molecular weight of 572.52 g/mol, XLogP of 9.38, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine is sourced from PubChem (CID 168848168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).