17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene

C25H19BN3+ — CID 157230201

IUPAC17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene
SMILESCc1cc2c3c(c1)B1N(c4ccccc4)c4ccccc4N1c1ccc[n+](c1-3)C2
InChIInChI=1S/C25H19BN3/c1-17-14-18-16-27-13-7-12-23-25(27)24(18)20(15-17)26-28(19-8-3-2-4-9-19)21-10-5-6-11-22(21)29(23)26/h2-15H,16H2,1H3/q+1
InChIKeyQORIATWEIVSEGR-UHFFFAOYSA-N
MW372.26 g/mol
LogP4.31
Rot. Bonds1

About 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene

17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene (PubChem CID 157230201) has the molecular formula C25H19BN3+ and a molecular weight of 372.26 g/mol. Its IUPAC name is 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene.

Molecular Properties

Compound Name17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene
PubChem CID157230201
Molecular FormulaC25H19BN3+
Molecular Weight372.26 g/mol
Exact Mass372.17
IUPAC Name17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene
SMILESCc1cc2c3c(c1)B1N(c4ccccc4)c4ccccc4N1c1ccc[n+](c1-3)C2
InChIInChI=1S/C25H19BN3/c1-17-14-18-16-27-13-7-12-23-25(27)24(18)20(15-17)26-28(19-8-3-2-4-9-19)21-10-5-6-11-22(21)29(23)26/h2-15H,16H2,1H3/q+1
InChIKeyQORIATWEIVSEGR-UHFFFAOYSA-N
XLogP4.31
TPSA10.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.26
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene with MolForge

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Related Compounds

17-methyl-13-phenyl-6-aza-19-azonia-13-phospha-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1(21),2,4,7,9,11,15,17,19-nonaene
CID 158745415
8-(2,6-dimethylphenyl)-22,22-diphenyl-1-aza-14-azonia-8-borahexacyclo[16.3.1.02,7.09,21.012,20.014,19]docosa-2,4,6,9(21),10,12(20),14,16,18-nonaene
CID 157463396
3-methyl-16,20-dioxa-6-aza-1-azonia-21-boraoctacyclo[24.2.1.05,28.06,21.07,19.09,17.010,15.022,27]nonacosa-1,3,5(28),7(19),8,10,12,14,17,22(27),23,25-dodecaene
CID 158446542
2,8-dimethyl-5-phenyl-10-(2,4,6-trimethylphenyl)benzo[b][1,4]benzazaborinine
CID 20746431
11-(2,6-dimethylphenyl)-4,18-dimethyl-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(20),16,18-nonaene
CID 166005694
14-phenyl-5-oxa-1,8,14-triaza-13-borapentacyclo[11.7.0.02,6.07,12.015,20]icosa-2(6),3,7(12),8,10,15,17,19-octaene
CID 153430655
18-methyl-14-(4-methylphenyl)-8-phenyl-8,14-diaza-1-borahexacyclo[11.7.1.13,5.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 164944504
2-(2,6-diphenylphenyl)-4-methyl-3-[1-methyl-4,5-bis(trideuteriomethyl)pyridin-1-ium-2-yl]-1-phenyl-1,3,2-benzodiazaborole
CID 166043800
cobalt(2+);hexakis(1-hydroxy-3-methylpyridin-1-ium)
CID 5148689
8,13,15-trimethyl-4-phenyl-3,4,5,7,9-pentaza-2-azoniatricyclo[9.4.0.02,6]pentadeca-1(15),2,5,8,11,13-hexaene
CID 135611816
3-methyl-11-(2-methylphenyl)-5,6-dihydrobenzo[b][1]benzazepine
CID 59572810
19-methyl-21-(1,4,5-trimethylpyridin-1-ium-2-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15,17,19-nonaene
CID 160579543

Frequently Asked Questions

What is the IUPAC name of 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene?
The IUPAC name of 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene (CID 157230201) is 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene.
What is the SMILES notation for 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene?
The canonical SMILES for 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene is Cc1cc2c3c(c1)B1N(c4ccccc4)c4ccccc4N1c1ccc[n+](c1-3)C2.
What is the InChIKey of 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene?
The InChIKey is QORIATWEIVSEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19BN3/c1-17-14-18-16-27-13-7-12-23-25(27)24(18)20(15-17)26-28(19-8-3-2-4-9-19)21-10-5-6-11-22(21)29(23)26/h2-15H,16H2,1H3/q+1.
What are the key properties of 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene?
17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene has a molecular weight of 372.26 g/mol, XLogP of 4.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 17-methyl-13-phenyl-6,13-diaza-1-azonia-14-borahexacyclo[17.2.1.05,21.06,14.07,12.015,20]docosa-1,3,5(21),7,9,11,15,17,19-nonaene is sourced from PubChem (CID 157230201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).