19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

C30H32B2N5+ — CID 157354574

IUPAC19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILESCB1N(C)c2c(C)c(C)c[n+](C)c2N1c1ccc2c(c1C)N(C)B1c3ccccc3-c3ccccc3N12
InChIInChI=1S/C30H32B2N5/c1-19-18-33(5)30-29(20(19)2)34(6)31(4)37(30)25-16-17-27-28(21(25)3)35(7)32-24-14-10-8-12-22(24)23-13-9-11-15-26(23)36(27)32/h8-18H,1-7H3/q+1
InChIKeyGBKIVRVTIBMIBT-UHFFFAOYSA-N
MW484.25 g/mol
LogP5.11
Rot. Bonds1

About 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene

19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (PubChem CID 157354574) has the molecular formula C30H32B2N5+ and a molecular weight of 484.25 g/mol. Its IUPAC name is 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.

Molecular Properties

Compound Name19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
PubChem CID157354574
Molecular FormulaC30H32B2N5+
Molecular Weight484.25 g/mol
Exact Mass484.28
IUPAC Name19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
SMILESCB1N(C)c2c(C)c(C)c[n+](C)c2N1c1ccc2c(c1C)N(C)B1c3ccccc3-c3ccccc3N12
InChIInChI=1S/C30H32B2N5/c1-19-18-33(5)30-29(20(19)2)34(6)31(4)37(30)25-16-17-27-28(21(25)3)35(7)32-24-14-10-8-12-22(24)23-13-9-11-15-26(23)36(27)32/h8-18H,1-7H3/q+1
InChIKeyGBKIVRVTIBMIBT-UHFFFAOYSA-N
XLogP5.11
TPSA16.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.25
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene with MolForge

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Related Compounds

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
27-methyl-20,27-diaza-1-borahexacyclo[18.7.0.02,7.08,13.014,19.021,26]heptacosa-2,4,6,8,10,12,14,16,18,21,23,25-dodecaene
CID 166589226
ethane;21-(3-methoxy-2-methylphenyl)-19-methyl-14,21-diaza-19-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene
CID 158880218
20-methyl-23-oxa-2,16-diaza-15-boraheptacyclo[14.11.1.02,15.03,8.09,14.017,22.024,28]octacosa-1(28),3,5,7,9,11,13,17(22),18,20,24,26-dodecaene
CID 164757536
5-(4-tert-butyl-1-methylpyridin-1-ium-2-yl)-6,7-dimethylbenzo[d][1,3,2]benzodiazaborepine
CID 171747212
10-benzo[b][1]benzoborol-5-yl-1,5,9-trimethylphenazine
CID 168759683
1,15,29-triaza-2,16,30-triboradecacyclo[28.12.0.02,15.03,8.09,14.016,29.017,22.023,28.031,36.037,42]dotetraconta-3,5,7,9,11,13,17,19,21,23,25,27,31,33,35,37,39,41-octadecaene
CID 102458944
18-methyl-16-(1-methylpyridin-1-ium-2-yl)-14-phenyl-1,14,16-triaza-15-borapentacyclo[13.7.0.02,7.08,13.017,22]docosa-2,4,6,8,10,12,17,19,21-nonaene
CID 166589311
12,16-dimethyl-21-oxa-14-aza-12-azonia-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8(13),9,11,15,17,19-nonaene
CID 156623220
2-iodo-1,4-dimethyl-3-(2-methylphenyl)-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium
CID 174066846
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
5,23-dimethyl-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;ethane
CID 144588184

Frequently Asked Questions

What is the IUPAC name of 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The IUPAC name of 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene (CID 157354574) is 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene.
What is the SMILES notation for 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The canonical SMILES for 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is CB1N(C)c2c(C)c(C)c[n+](C)c2N1c1ccc2c(c1C)N(C)B1c3ccccc3-c3ccccc3N12.
What is the InChIKey of 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
The InChIKey is GBKIVRVTIBMIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32B2N5/c1-19-18-33(5)30-29(20(19)2)34(6)31(4)37(30)25-16-17-27-28(21(25)3)35(7)32-24-14-10-8-12-22(24)23-13-9-11-15-26(23)36(27)32/h8-18H,1-7H3/q+1.
What are the key properties of 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene?
19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene has a molecular weight of 484.25 g/mol, XLogP of 5.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19,21-dimethyl-18-(1,2,4,6,7-pentamethyl-[1,3,2]diazaborolo[4,5-b]pyridin-4-ium-3-yl)-14,21-diaza-1-borapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-2,4,6,8,10,12,15(20),16,18-nonaene is sourced from PubChem (CID 157354574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).