10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine

C36H25BN2 — CID 58511372

IUPAC10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
SMILESc1ccc(N2c3ccccc3B(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc32)cc1
InChIInChI=1S/C36H25BN2/c1-2-12-27(13-3-1)39-35-20-10-6-16-31(35)37(32-17-7-11-21-36(32)39)26-22-24-28(25-23-26)38-33-18-8-4-14-29(33)30-15-5-9-19-34(30)38/h1-25H
InChIKeyPXUIHCKBOJANQF-UHFFFAOYSA-N
MW496.42 g/mol
LogP7.08
Rot. Bonds3

About 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine

10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine (PubChem CID 58511372) has the molecular formula C36H25BN2 and a molecular weight of 496.42 g/mol. Its IUPAC name is 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
PubChem CID58511372
Molecular FormulaC36H25BN2
Molecular Weight496.42 g/mol
Exact Mass496.21
IUPAC Name10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine
SMILESc1ccc(N2c3ccccc3B(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc32)cc1
InChIInChI=1S/C36H25BN2/c1-2-12-27(13-3-1)39-35-20-10-6-16-31(35)37(32-17-7-11-21-36(32)39)26-22-24-28(25-23-26)38-33-18-8-4-14-29(33)30-15-5-9-19-34(30)38/h1-25H
InChIKeyPXUIHCKBOJANQF-UHFFFAOYSA-N
XLogP7.08
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.42
LogP ≤ 57.08
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-phenyl-10-(9-phenylcarbazol-3-yl)benzo[b][1,4]benzazaborinine
CID 58511406
8-phenyl-10'-[4-(9-phenylcarbazol-2-yl)phenyl]spiro[8-aza-14-sila-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,5'-benzo[b][1,4]benzosilaborinine]
CID 164766541
5,27-di(carbazol-9-yl)-2,30-diphenyl-9,23-diaza-2,16,30-triboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10,12,14,17,19,21,24(29),25,27,31,33-pentadecaene
CID 167543166
5-(4-carbazol-9-ylphenyl)-10-(2-phenylnaphthalen-1-yl)benzo[b][1,4]benzazaborinine
CID 58511438
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
17-carbazol-9-yl-13-phenyl-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14(19),15,17-nonaene
CID 149260204
11-(9-phenylcarbazol-1-yl)-8,14-bis(4-phenylphenyl)-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
CID 164936300
5-carbazol-9-yl-11-(10-naphthalen-2-ylanthracen-9-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 158215821
4-carbazol-9-yl-8,14-diphenyl-11-(2,4,6-trimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 166005853
8-phenyl-5'-(9-pyridin-4-ylcarbazol-2-yl)spiro[8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
CID 164766598
4-tert-butyl-8,14-bis(4-carbazol-9-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 153497436
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602

Frequently Asked Questions

What is the IUPAC name of 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine?
The IUPAC name of 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine (CID 58511372) is 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine.
What is the SMILES notation for 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine?
The canonical SMILES for 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine is c1ccc(N2c3ccccc3B(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccccc32)cc1.
What is the InChIKey of 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine?
The InChIKey is PXUIHCKBOJANQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H25BN2/c1-2-12-27(13-3-1)39-35-20-10-6-16-31(35)37(32-17-7-11-21-36(32)39)26-22-24-28(25-23-26)38-33-18-8-4-14-29(33)30-15-5-9-19-34(30)38/h1-25H.
What are the key properties of 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine?
10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine has a molecular weight of 496.42 g/mol, XLogP of 7.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-carbazol-9-ylphenyl)-5-phenylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 58511372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).