3,5,6-triphenylbenzo[c][1,2]benzazaborinine

C30H22BN — CID 140842797

IUPAC3,5,6-triphenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccc(-c4ccccc4)cc3N2c2ccccc2)cc1
InChIInChI=1S/C30H22BN/c1-4-12-23(13-5-1)24-20-21-28-27-18-10-11-19-29(27)31(25-14-6-2-7-15-25)32(30(28)22-24)26-16-8-3-9-17-26/h1-22H
InChIKeyVGMJPALQRCZPOB-UHFFFAOYSA-N
MW407.33 g/mol
LogP6.28
Rot. Bonds3

About 3,5,6-triphenylbenzo[c][1,2]benzazaborinine

3,5,6-triphenylbenzo[c][1,2]benzazaborinine (PubChem CID 140842797) has the molecular formula C30H22BN and a molecular weight of 407.33 g/mol. Its IUPAC name is 3,5,6-triphenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name3,5,6-triphenylbenzo[c][1,2]benzazaborinine
PubChem CID140842797
Molecular FormulaC30H22BN
Molecular Weight407.33 g/mol
Exact Mass407.18
IUPAC Name3,5,6-triphenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccccc3-c3ccc(-c4ccccc4)cc3N2c2ccccc2)cc1
InChIInChI=1S/C30H22BN/c1-4-12-23(13-5-1)24-20-21-28-27-18-10-11-19-29(27)31(25-14-6-2-7-15-25)32(30(28)22-24)26-16-8-3-9-17-26/h1-22H
InChIKeyVGMJPALQRCZPOB-UHFFFAOYSA-N
XLogP6.28
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 56.28
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-phenyl-6-(3-phenylphenyl)benzo[c][1,2]benzazaborinine
CID 140842894
2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine
CID 140842889
1,5,6-triphenylbenzo[c][1,2]benzazaborinine;2,5,6-triphenylbenzo[c][1,2]benzazaborinine;3,5,6-triphenylbenzo[c][1,2]benzazaborinine;4,5,6-triphenylbenzo[c][1,2]benzazaborinine;5,6,10-triphenylbenzo[c][1,2]benzazaborinine
CID 158330922
6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
CID 168848168
11-(4-phenylphenyl)-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 90069681
11-(2-phenylphenyl)-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;11-(3-phenylphenyl)-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;11-(4-phenylphenyl)-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 159343026
5,6-diphenylnaphtho[2,3-c][1,2]benzazaborinine
CID 140842799
2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
CID 148892654
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
5,23-diphenyl-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21(26),22,24-dodecaene
CID 90069786
8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
CID 140842892
5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine
CID 140842904

Frequently Asked Questions

What is the IUPAC name of 3,5,6-triphenylbenzo[c][1,2]benzazaborinine?
The IUPAC name of 3,5,6-triphenylbenzo[c][1,2]benzazaborinine (CID 140842797) is 3,5,6-triphenylbenzo[c][1,2]benzazaborinine.
What is the SMILES notation for 3,5,6-triphenylbenzo[c][1,2]benzazaborinine?
The canonical SMILES for 3,5,6-triphenylbenzo[c][1,2]benzazaborinine is c1ccc(B2c3ccccc3-c3ccc(-c4ccccc4)cc3N2c2ccccc2)cc1.
What is the InChIKey of 3,5,6-triphenylbenzo[c][1,2]benzazaborinine?
The InChIKey is VGMJPALQRCZPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22BN/c1-4-12-23(13-5-1)24-20-21-28-27-18-10-11-19-29(27)31(25-14-6-2-7-15-25)32(30(28)22-24)26-16-8-3-9-17-26/h1-22H.
What are the key properties of 3,5,6-triphenylbenzo[c][1,2]benzazaborinine?
3,5,6-triphenylbenzo[c][1,2]benzazaborinine has a molecular weight of 407.33 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-triphenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 140842797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).