10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine

C36H24BNO2 — CID 168759701

IUPAC10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine
SMILESc1ccc(-c2ccc3c(c2)N(B2c4ccccc4Oc4ccccc42)c2cc(-c4ccccc4)ccc2O3)cc1
InChIInChI=1S/C36H24BNO2/c1-3-11-25(12-4-1)27-19-21-35-31(23-27)38(32-24-28(20-22-36(32)40-35)26-13-5-2-6-14-26)37-29-15-7-9-17-33(29)39-34-18-10-8-16-30(34)37/h1-24H
InChIKeyYOGYKZPGLKBNPP-UHFFFAOYSA-N
MW513.41 g/mol
LogP8.18
Rot. Bonds3

About 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine

10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine (PubChem CID 168759701) has the molecular formula C36H24BNO2 and a molecular weight of 513.41 g/mol. Its IUPAC name is 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine.

Molecular Properties

Compound Name10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine
PubChem CID168759701
Molecular FormulaC36H24BNO2
Molecular Weight513.41 g/mol
Exact Mass513.19
IUPAC Name10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine
SMILESc1ccc(-c2ccc3c(c2)N(B2c4ccccc4Oc4ccccc42)c2cc(-c4ccccc4)ccc2O3)cc1
InChIInChI=1S/C36H24BNO2/c1-3-11-25(12-4-1)27-19-21-35-31(23-27)38(32-24-28(20-22-36(32)40-35)26-13-5-2-6-14-26)37-29-15-7-9-17-33(29)39-34-18-10-8-16-30(34)37/h1-24H
InChIKeyYOGYKZPGLKBNPP-UHFFFAOYSA-N
XLogP8.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.41
LogP ≤ 58.18
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-benzo[b][1,4]benzoxaborinin-10-ylphenoxazine
CID 168759672
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
11-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)-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 169052902
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
8-methyl-16-phenyl-27-oxa-12-aza-25-boraheptacyclo[21.3.1.05,26.06,11.012,25.013,18.019,24]heptacosa-1,3,5(26),6(11),7,9,13(18),14,16,19(24),20,22-dodecaene
CID 157358709
10-benzo[b][1,4]benzoxaborinin-10-yl-9,9-dimethylacridine
CID 168759465
4,14-diphenyl-8-oxa-14-aza-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 123449236
11-carbazol-9-yl-20-phenyl-17-(3-phenylphenyl)-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14(19),15,17-nonaene
CID 177105011
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
11-[3-[3-(3-phenylphenyl)phenyl]phenyl]-8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153293280
4-[4-(10-phenylanthracen-9-yl)phenyl]-8,14-dioxa-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 142513814
10-(9,9-dimethyl-3,6-diphenylacridin-10-yl)-5-methylbenzo[b][1,4]benzazaborinine
CID 168759584

Frequently Asked Questions

What is the IUPAC name of 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine?
The IUPAC name of 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine (CID 168759701) is 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine.
What is the SMILES notation for 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine?
The canonical SMILES for 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine is c1ccc(-c2ccc3c(c2)N(B2c4ccccc4Oc4ccccc42)c2cc(-c4ccccc4)ccc2O3)cc1.
What is the InChIKey of 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine?
The InChIKey is YOGYKZPGLKBNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24BNO2/c1-3-11-25(12-4-1)27-19-21-35-31(23-27)38(32-24-28(20-22-36(32)40-35)26-13-5-2-6-14-26)37-29-15-7-9-17-33(29)39-34-18-10-8-16-30(34)37/h1-24H.
What are the key properties of 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine?
10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine has a molecular weight of 513.41 g/mol, XLogP of 8.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-benzo[b][1,4]benzoxaborinin-10-yl-2,8-diphenylphenoxazine is sourced from PubChem (CID 168759701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).