2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine

C25H20BNO — CID 148892654

IUPAC2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
SMILESCOc1ccc2c(c1)-c1ccccc1B(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C25H20BNO/c1-28-21-16-17-25-23(18-21)22-14-8-9-15-24(22)26(19-10-4-2-5-11-19)27(25)20-12-6-3-7-13-20/h2-18H,1H3
InChIKeyPFFXFJMDFDYTOC-UHFFFAOYSA-N
MW361.25 g/mol
LogP4.62
Rot. Bonds3

About 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine

2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine (PubChem CID 148892654) has the molecular formula C25H20BNO and a molecular weight of 361.25 g/mol. Its IUPAC name is 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine.

Molecular Properties

Compound Name2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
PubChem CID148892654
Molecular FormulaC25H20BNO
Molecular Weight361.25 g/mol
Exact Mass361.16
IUPAC Name2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
SMILESCOc1ccc2c(c1)-c1ccccc1B(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C25H20BNO/c1-28-21-16-17-25-23(18-21)22-14-8-9-15-24(22)26(19-10-4-2-5-11-19)27(25)20-12-6-3-7-13-20/h2-18H,1H3
InChIKeyPFFXFJMDFDYTOC-UHFFFAOYSA-N
XLogP4.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.25
LogP ≤ 54.62
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

8-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine
CID 140842892
5,6-diphenylnaphtho[2,3-c][1,2]benzazaborinine
CID 140842799
3,5,6-triphenylbenzo[c][1,2]benzazaborinine
CID 140842797
5,6-diphenyl-8-(trifluoromethyl)benzo[c][1,2]benzazaborinine
CID 140842904
5-(2-phenoxyphenyl)-6-phenylbenzo[c][1,2]benzazaborinine
CID 140842842
5-dibenzothiophen-2-yl-6-phenylbenzo[c][1,2]benzazaborinine
CID 147438274
6-phenyl-5-[3-(3-phenylcarbazol-9-yl)phenyl]benzo[c][1,2]benzazaborinine
CID 168848168
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
6-(4-dibenzofuran-1-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 140842833
3-(4-methoxyphenyl)-1,4-diphenylpyrrole
CID 102125603
20-phenyl-8-oxa-20-aza-1-borapentacyclo[11.7.1.02,7.09,21.014,19]henicosa-2,4,6,9,11,13(21),14,16,18-nonaene
CID 156761677
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine?
The IUPAC name of 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine (CID 148892654) is 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine.
What is the SMILES notation for 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine?
The canonical SMILES for 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine is COc1ccc2c(c1)-c1ccccc1B(c1ccccc1)N2c1ccccc1.
What is the InChIKey of 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine?
The InChIKey is PFFXFJMDFDYTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BNO/c1-28-21-16-17-25-23(18-21)22-14-8-9-15-24(22)26(19-10-4-2-5-11-19)27(25)20-12-6-3-7-13-20/h2-18H,1H3.
What are the key properties of 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine?
2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine has a molecular weight of 361.25 g/mol, XLogP of 4.62, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5,6-diphenylbenzo[c][1,2]benzazaborinine is sourced from PubChem (CID 148892654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).