10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine

C40H28BN — CID 58511374

IUPAC10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3N(c3cccc4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C40H28BN/c1-3-15-30(16-4-1)33-22-14-23-34(31-17-5-2-6-18-31)40(33)41-35-24-9-11-26-38(35)42(39-27-12-10-25-36(39)41)37-28-13-20-29-19-7-8-21-32(29)37/h1-28H
InChIKeyNBCWFQGTZOTRDB-UHFFFAOYSA-N
MW533.48 g/mol
LogP8.47
Rot. Bonds4

About 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine

10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine (PubChem CID 58511374) has the molecular formula C40H28BN and a molecular weight of 533.48 g/mol. Its IUPAC name is 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
PubChem CID58511374
Molecular FormulaC40H28BN
Molecular Weight533.48 g/mol
Exact Mass533.23
IUPAC Name10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine
SMILESc1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3N(c3cccc4ccccc34)c3ccccc32)cc1
InChIInChI=1S/C40H28BN/c1-3-15-30(16-4-1)33-22-14-23-34(31-17-5-2-6-18-31)40(33)41-35-24-9-11-26-38(35)42(39-27-12-10-25-36(39)41)37-28-13-20-29-19-7-8-21-32(29)37/h1-28H
InChIKeyNBCWFQGTZOTRDB-UHFFFAOYSA-N
XLogP8.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.48
LogP ≤ 58.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

5,10-dinaphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511426
5,10-dinaphthalen-1-ylbenzo[b][1,4]benzazaborinine;10-(2,6-diphenylphenyl)-5-(4-naphthalen-2-ylphenyl)benzo[b][1,4]benzazaborinine;5-naphthalen-1-yl-10-naphthalen-2-ylbenzo[b][1,4]benzazaborinine
CID 158727367
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8-phenyl-14-(2-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 160796704
5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine
CID 58511438
20-(2,6-diphenylphenyl)-20-borapentacyclo[19.4.0.02,7.08,13.014,19]pentacosa-1(25),2,4,6,8,10,12,14,16,18,21,23-dodecaene
CID 168811291
10-(2,6-diphenylphenyl)-5-[2-methyl-3-[(Z)-prop-1-enyl]-1-benzofuran-7-yl]benzo[b][1,4]benzazaborinine
CID 163451787
8,14-bis(3,5-dinaphthalen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;8,14-bis(3,5-dinaphthalen-2-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;4,18-dinaphthalen-1-yl-8,14-bis(4-naphthalen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene;8-(3-naphthalen-2-ylphenyl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene;8,14,22-trinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 164996227
8-[3-[5-[3-[14-(3,5-dinaphthalen-1-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-8-yl]-5-naphthalen-1-ylphenyl]naphthalen-2-yl]naphthalen-1-yl]-14,22-dinaphthalen-1-yl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 174012858
8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140849004
8-phenyl-14-[2-[6-(2-phenylphenyl)dibenzofuran-4-yl]phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 165048438
10-(2,6-diphenylphenyl)-N,N,5-triphenylbenzo[b][1,4]benzazaborinin-2-amine
CID 58511403

Frequently Asked Questions

What is the IUPAC name of 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine?
The IUPAC name of 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine (CID 58511374) is 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine.
What is the SMILES notation for 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine?
The canonical SMILES for 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine is c1ccc(-c2cccc(-c3ccccc3)c2B2c3ccccc3N(c3cccc4ccccc34)c3ccccc32)cc1.
What is the InChIKey of 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine?
The InChIKey is NBCWFQGTZOTRDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28BN/c1-3-15-30(16-4-1)33-22-14-23-34(31-17-5-2-6-18-31)40(33)41-35-24-9-11-26-38(35)42(39-27-12-10-25-36(39)41)37-28-13-20-29-19-7-8-21-32(29)37/h1-28H.
What are the key properties of 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine?
10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine has a molecular weight of 533.48 g/mol, XLogP of 8.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(2,6-diphenylphenyl)-5-naphthalen-1-ylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 58511374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).