5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine

C42H27BN2S — CID 155631136

IUPAC5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine
SMILESc1ccc(N2c3ccccc3N(c3cccc4sc5cccc(B6c7ccccc7-c7ccccc76)c5c34)c3ccccc32)cc1
InChIInChI=1S/C42H27BN2S/c1-2-14-28(15-3-1)44-34-21-8-10-23-36(34)45(37-24-11-9-22-35(37)44)38-25-13-27-40-42(38)41-33(20-12-26-39(41)46-40)43-31-18-6-4-16-29(31)30-17-5-7-19-32(30)43/h1-27H
InChIKeyZCYGJBQVJGXQMB-UHFFFAOYSA-N
MW602.57 g/mol
LogP9.80
Rot. Bonds3

About 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine

5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine (PubChem CID 155631136) has the molecular formula C42H27BN2S and a molecular weight of 602.57 g/mol. Its IUPAC name is 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine.

Molecular Properties

Compound Name5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine
PubChem CID155631136
Molecular FormulaC42H27BN2S
Molecular Weight602.57 g/mol
Exact Mass602.20
IUPAC Name5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine
SMILESc1ccc(N2c3ccccc3N(c3cccc4sc5cccc(B6c7ccccc7-c7ccccc76)c5c34)c3ccccc32)cc1
InChIInChI=1S/C42H27BN2S/c1-2-14-28(15-3-1)44-34-21-8-10-23-36(34)45(37-24-11-9-22-35(37)44)38-25-13-27-40-42(38)41-33(20-12-26-39(41)46-40)43-31-18-6-4-16-29(31)30-17-5-7-19-32(30)43/h1-27H
InChIKeyZCYGJBQVJGXQMB-UHFFFAOYSA-N
XLogP9.80
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.57
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

10-(9-benzo[b][1,4]benzoxaborinin-10-yldibenzothiophen-1-yl)-9,9-dimethylacridine
CID 155631157
5-[2-(3-benzo[b][1,4]benzothiaborinin-10-yl-2-pyridinyl)phenyl]-10-phenylphenazine
CID 155644709
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
10-[2-(2-benzo[b][1,4]benzoxaborinin-10-ylphenyl)phenyl]-5-phenylbenzo[b][1,4]benzazaborinine
CID 165160537
14-phenyl-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 59838794
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
CID 162505107
15,21-diphenyl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16(35),17,19,22,24(32),25,27,29,33-pentadecaene
CID 171467454
14-[4-[5-[5-[4-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)phenyl]thiophen-2-yl]thiophen-2-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene
CID 22960200
12,22-di(dibenzothiophen-1-yl)-25-N-dibenzothiophen-4-yl-15-N-(2,6-diphenylphenyl)-15-N,25-N,18,28-tetraphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164932329
12,18,28-tri(dibenzothiophen-1-yl)-15-N-dibenzothiophen-4-yl-25-N-(2,6-diphenylphenyl)-15-N,25-N,22-triphenyl-12,18,22,28-tetraza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene-15,25-diamine
CID 164932199
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
15,21-diphenyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803556

Frequently Asked Questions

What is the IUPAC name of 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine?
The IUPAC name of 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine (CID 155631136) is 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine.
What is the SMILES notation for 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine?
The canonical SMILES for 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine is c1ccc(N2c3ccccc3N(c3cccc4sc5cccc(B6c7ccccc7-c7ccccc76)c5c34)c3ccccc32)cc1.
What is the InChIKey of 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine?
The InChIKey is ZCYGJBQVJGXQMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27BN2S/c1-2-14-28(15-3-1)44-34-21-8-10-23-36(34)45(37-24-11-9-22-35(37)44)38-25-13-27-40-42(38)41-33(20-12-26-39(41)46-40)43-31-18-6-4-16-29(31)30-17-5-7-19-32(30)43/h1-27H.
What are the key properties of 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine?
5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine has a molecular weight of 602.57 g/mol, XLogP of 9.80, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(9-benzo[b][1]benzoborol-5-yldibenzothiophen-1-yl)-10-phenylphenazine is sourced from PubChem (CID 155631136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).