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

C39H30BN2+ — CID 157463396

IUPAC8-(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
SMILESCc1cccc(C)c1B1c2ccccc2N2c3c1ccc1c3-c3c(ccc[n+]3C1)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H30BN2/c1-26-13-11-14-27(2)36(26)40-32-20-9-10-21-34(32)42-38-33(40)23-22-28-25-41-24-12-19-31(37(41)35(28)38)39(42,29-15-5-3-6-16-29)30-17-7-4-8-18-30/h3-24H,25H2,1-2H3/q+1
InChIKeySPHNLIHPUZWXHF-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.89
Rot. Bonds3

About 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

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 (PubChem CID 157463396) has the molecular formula C39H30BN2+ and a molecular weight of 537.50 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-(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
PubChem CID157463396
Molecular FormulaC39H30BN2+
Molecular Weight537.50 g/mol
Exact Mass537.25
IUPAC Name8-(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
SMILESCc1cccc(C)c1B1c2ccccc2N2c3c1ccc1c3-c3c(ccc[n+]3C1)C2(c1ccccc1)c1ccccc1
InChIInChI=1S/C39H30BN2/c1-26-13-11-14-27(2)36(26)40-32-20-9-10-21-34(32)42-38-33(40)23-22-28-25-41-24-12-19-31(37(41)35(28)38)39(42,29-15-5-3-6-16-29)30-17-7-4-8-18-30/h3-24H,25H2,1-2H3/q+1
InChIKeySPHNLIHPUZWXHF-UHFFFAOYSA-N
XLogP5.89
TPSA7.12 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

10-(2,6-dimethylphenyl)benzo[b][1,4]benzazaborinin-5-amine
CID 174042487
12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
CID 153425044
4-tert-butyl-14,14-dimethyl-8-phenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;5-tert-butyl-14,14-dimethyl-8-phenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene;5,11-ditert-butyl-14,14-dimethyl-8-phenyl-1-aza-8-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene;14,14-dimethyl-8-phenyl-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;8-(2,6-dimethylphenyl)-14,14-dimethyl-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;14,14-dimethyl-8-(2,4,6-trimethylphenyl)-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
CID 160518436
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
12,12,28,28-tetramethyl-18,22-bis(2,4,6-trimethylphenyl)-1,5-diaza-18,22-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23(35),24,26,29,31,33-pentadecaene
CID 155605463
4-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-methyl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;4-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;5-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene;12-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9,11,13,17,19,21,23(27),24-dodecaene;25-propan-2-yl-2,16-diaza-10-azonia-15-boraoctacyclo[14.10.1.17,10.02,15.03,8.09,14.017,22.023,27]octacosa-1(26),3,5,7,9(14),10,12,17,19,21,23(27),24-dodecaene
CID 158889414
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
22,22-dimethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164788135
1-[5,10-bis(2,6-dimethylphenyl)-1-methylboranthren-2-yl]-2-methylpyrazol-2-ium
CID 153276276
3,8-dimethyl-21-phenyl-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),9,11,13(27),15,17,19,22(26),23-nonaene
CID 162507672
10-(2,6-dimethylphenyl)-2-[[3-methyl-2-(3-methyl-5-phenylbenzo[b][1,4]benzazaborinin-10-yl)phenyl]methyl]-5-phenylbenzo[b][1,4]benzazaborinine
CID 174024107
3-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-methyl-2-(2-methylphenyl)pyrazol-1-ium
CID 149058186

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(C)c1B1c2ccccc2N2c3c1ccc1c3-c3c(ccc[n+]3C1)C2(c1ccccc1)c1ccccc1.
What is the InChIKey of 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?
The InChIKey is SPHNLIHPUZWXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H30BN2/c1-26-13-11-14-27(2)36(26)40-32-20-9-10-21-34(32)42-38-33(40)23-22-28-25-41-24-12-19-31(37(41)35(28)38)39(42,29-15-5-3-6-16-29)30-17-7-4-8-18-30/h3-24H,25H2,1-2H3/q+1.
What are the key properties of 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?
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 has a molecular weight of 537.50 g/mol, XLogP of 5.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157463396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).