5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine

C25H21BN2 — CID 166004139

IUPAC5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine
SMILESCc1cnc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1C
InChIInChI=1S/C25H21BN2/c1-18-16-25(27-17-19(18)2)28-23-14-8-6-12-21(23)26(20-10-4-3-5-11-20)22-13-7-9-15-24(22)28/h3-17H,1-2H3
InChIKeySVZYOBNLELKTPE-UHFFFAOYSA-N
MW360.27 g/mol
LogP4.00
Rot. Bonds2

About 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine

5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine (PubChem CID 166004139) has the molecular formula C25H21BN2 and a molecular weight of 360.27 g/mol. Its IUPAC name is 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine.

Molecular Properties

Compound Name5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine
PubChem CID166004139
Molecular FormulaC25H21BN2
Molecular Weight360.27 g/mol
Exact Mass360.18
IUPAC Name5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine
SMILESCc1cnc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1C
InChIInChI=1S/C25H21BN2/c1-18-16-25(27-17-19(18)2)28-23-14-8-6-12-21(23)26(20-10-4-3-5-11-20)22-13-7-9-15-24(22)28/h3-17H,1-2H3
InChIKeySVZYOBNLELKTPE-UHFFFAOYSA-N
XLogP4.00
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.27
LogP ≤ 54.00
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-iodo-10-phenylbenzo[b][1,4]benzazaborinine
CID 174032462
2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-oxadiazole
CID 162263168
2,2',8,8'-tetrakis(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)-5,5'-spirobi[dibenzothiophene] 5-oxide
CID 155771901
2,5-bis[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]-1,3,4-thiadiazole
CID 161156764
4,8-diphenyl-14-(4-phenylphenyl)-1-aza-8,14-diborapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 169068729
10-[2,6-dimethyl-4-(10-phenylphenazin-5-yl)phenyl]-5-[4-(10-phenylphenazin-5-yl)phenyl]benzo[b][1,4]benzazaborinine
CID 153468675
10-phenyl-5-[4-[phenyl-[4-(10-phenylbenzo[b][1,4]benzazaborinin-5-yl)phenyl]phosphoryl]phenyl]benzo[b][1,4]benzazaborinine
CID 158414662
5,11,17-tritert-butyl-8,14,22-triphenyl-1-aza-8,14,22-triborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 167629406
3-methyl-5-(2-methylphenyl)-12,16,22-triphenyl-12,16,22-triaza-1,5-diboraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2(15),3,6,8,10,13,17,19,21(29),23,25,27-dodecaene
CID 174110828
5-phenylbenzo[b][1]benzoborole
CID 11424968
5',8-diphenylspiro[1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene-14,10'-benzo[b][1]benzoborinine]
CID 155605562
18,22-bis(4-methylphenyl)-12,28-diphenyl-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(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 142466941

Frequently Asked Questions

What is the IUPAC name of 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine?
The IUPAC name of 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine (CID 166004139) is 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine.
What is the SMILES notation for 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine?
The canonical SMILES for 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine is Cc1cnc(N2c3ccccc3B(c3ccccc3)c3ccccc32)cc1C.
What is the InChIKey of 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine?
The InChIKey is SVZYOBNLELKTPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BN2/c1-18-16-25(27-17-19(18)2)28-23-14-8-6-12-21(23)26(20-10-4-3-5-11-20)22-13-7-9-15-24(22)28/h3-17H,1-2H3.
What are the key properties of 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine?
5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine has a molecular weight of 360.27 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4,5-dimethyl-2-pyridinyl)-10-phenylbenzo[b][1,4]benzazaborinine is sourced from PubChem (CID 166004139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).