2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine

C36H26BN — CID 140842889

IUPAC2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)ccc3N2c2ccccc2)cc1
InChIInChI=1S/C36H26BN/c1-5-13-27(14-6-1)29-21-23-35-33(25-29)34-26-30(28-15-7-2-8-16-28)22-24-36(34)38(32-19-11-4-12-20-32)37(35)31-17-9-3-10-18-31/h1-26H
InChIKeyDQJHMPIRJNLREC-UHFFFAOYSA-N
MW483.42 g/mol
LogP7.95
Rot. Bonds4

About 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine

2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine (PubChem CID 140842889) has the molecular formula C36H26BN and a molecular weight of 483.42 g/mol. Its IUPAC name is 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine
PubChem CID140842889
Molecular FormulaC36H26BN
Molecular Weight483.42 g/mol
Exact Mass483.22
IUPAC Name2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine
SMILESc1ccc(B2c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)ccc3N2c2ccccc2)cc1
InChIInChI=1S/C36H26BN/c1-5-13-27(14-6-1)29-21-23-35-33(25-29)34-26-30(28-15-7-2-8-16-28)22-24-36(34)38(32-19-11-4-12-20-32)37(35)31-17-9-3-10-18-31/h1-26H
InChIKeyDQJHMPIRJNLREC-UHFFFAOYSA-N
XLogP7.95
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.42
LogP ≤ 57.95
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

3,5,6-triphenylbenzo[c][1,2]benzazaborinine
CID 140842797
5-phenyl-6-(3-phenylphenyl)benzo[c][1,2]benzazaborinine
CID 140842894
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
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
2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
CID 148892654
5-[3,5-bis(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-dodecaen-10-yl)phenyl]-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8,10,12,15,17,19,21,23,25-dodecaene
CID 140834979
6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
CID 168848168
5,6-diphenylnaphtho[2,3-c][1,2]benzazaborinine
CID 140842799
5,23-diphenyl-11-(3-phenylphenyl)-1-aza-14-borahexacyclo[12.12.0.02,7.08,13.015,20.021,26]hexacosa-2(7),3,5,8(13),9,11,15,17,19,21(26),22,24-dodecaene
CID 90069713
6,16-diphenyl-2,20-bis(4-phenylphenyl)-2,20-diaza-1-borapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9(21),10,12,14(19),15,17-nonaene
CID 142543632
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-bis(4-pyridin-4-ylphenyl)-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 90069758

Frequently Asked Questions

What is the IUPAC name of 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine?
The IUPAC name of 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine (CID 140842889) is 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine.
What is the SMILES notation for 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine?
The canonical SMILES for 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine is c1ccc(B2c3ccc(-c4ccccc4)cc3-c3cc(-c4ccccc4)ccc3N2c2ccccc2)cc1.
What is the InChIKey of 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine?
The InChIKey is DQJHMPIRJNLREC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H26BN/c1-5-13-27(14-6-1)29-21-23-35-33(25-29)34-26-30(28-15-7-2-8-16-28)22-24-36(34)38(32-19-11-4-12-20-32)37(35)31-17-9-3-10-18-31/h1-26H.
What are the key properties of 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine?
2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine has a molecular weight of 483.42 g/mol, XLogP of 7.95, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6,9-tetraphenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 140842889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).