5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine

C42H28BN — CID 140842838

IUPAC5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc3-c3ccccc3N2c2ccccc2)cc1
InChIInChI=1S/C42H28BN/c1-3-14-30(15-4-1)43-42-32(23-13-24-39(42)38-22-11-12-25-41(38)44(43)31-16-5-2-6-17-31)29-26-27-37-35-20-8-7-18-33(35)34-19-9-10-21-36(34)40(37)28-29/h1-28H
InChIKeyZBXNLCMLUCASHS-UHFFFAOYSA-N
MW557.51 g/mol
LogP9.74
Rot. Bonds3

About 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine

5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine (PubChem CID 140842838) has the molecular formula C42H28BN and a molecular weight of 557.51 g/mol. Its IUPAC name is 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine
PubChem CID140842838
Molecular FormulaC42H28BN
Molecular Weight557.51 g/mol
Exact Mass557.23
IUPAC Name5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc3-c3ccccc3N2c2ccccc2)cc1
InChIInChI=1S/C42H28BN/c1-3-14-30(15-4-1)43-42-32(23-13-24-39(42)38-22-11-12-25-41(38)44(43)31-16-5-2-6-17-31)29-26-27-37-35-20-8-7-18-33(35)34-19-9-10-21-36(34)40(37)28-29/h1-28H
InChIKeyZBXNLCMLUCASHS-UHFFFAOYSA-N
XLogP9.74
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.51
LogP ≤ 59.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

11-(1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8,10,12,15,17,19,21,23,25-dodecaen-12-yl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2,4,6,8(13),9,11,15,17,19,21,23,25-dodecaene
CID 140834937
5-phenyl-6-(3-phenylphenyl)benzo[c][1,2]benzazaborinine
CID 140842894
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
6-(4-dibenzofuran-1-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 140842833
3,5,6-triphenylbenzo[c][1,2]benzazaborinine
CID 140842797
5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848251
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
2,13,14,23-tetraphenyl-2,14,23-triaza-1,13-diborahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-3,5,7,9(22),10,12(21),15(20),16,18-nonaene
CID 157443069
5,6-diphenylnaphtho[2,3-c][1,2]benzazaborinine
CID 140842799
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

Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine?
The IUPAC name of 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine (CID 140842838) is 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine.
What is the SMILES notation for 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine?
The canonical SMILES for 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine is c1ccc(B2c3c(-c4ccc5c6ccccc6c6ccccc6c5c4)cccc3-c3ccccc3N2c2ccccc2)cc1.
What is the InChIKey of 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine?
The InChIKey is ZBXNLCMLUCASHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28BN/c1-3-14-30(15-4-1)43-42-32(23-13-24-39(42)38-22-11-12-25-41(38)44(43)31-16-5-2-6-17-31)29-26-27-37-35-20-8-7-18-33(35)34-19-9-10-21-36(34)40(37)28-29/h1-28H.
What are the key properties of 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine?
5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine has a molecular weight of 557.51 g/mol, XLogP of 9.74, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-diphenyl-7-triphenylen-2-ylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 140842838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).