14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene

C26H21BN4 — CID 166020377

IUPAC14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene
SMILESCc1cccc(C)c1B1N(C)c2ccnc3c2N1c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C26H21BN4/c1-16-8-6-9-17(2)23(16)27-29(3)21-14-15-28-26-25(21)31(27)22-13-7-11-19-18-10-4-5-12-20(18)30(26)24(19)22/h4-15H,1-3H3
InChIKeyFPSCKGVZYRQXHD-UHFFFAOYSA-N
MW400.29 g/mol
LogP5.09
Rot. Bonds1

About 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene

14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene (PubChem CID 166020377) has the molecular formula C26H21BN4 and a molecular weight of 400.29 g/mol. Its IUPAC name is 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene.

Molecular Properties

Compound Name14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene
PubChem CID166020377
Molecular FormulaC26H21BN4
Molecular Weight400.29 g/mol
Exact Mass400.19
IUPAC Name14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene
SMILESCc1cccc(C)c1B1N(C)c2ccnc3c2N1c1cccc2c4ccccc4n-3c12
InChIInChI=1S/C26H21BN4/c1-16-8-6-9-17(2)23(16)27-29(3)21-14-15-28-26-25(21)31(27)22-13-7-11-19-18-10-4-5-12-20(18)30(26)24(19)22/h4-15H,1-3H3
InChIKeyFPSCKGVZYRQXHD-UHFFFAOYSA-N
XLogP5.09
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.29
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene with MolForge

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Related Compounds

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5-(1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaen-13-yl)-4,10,10-trimethylbenzo[b][1,4]benzazasiline
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13-oxa-1,18-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 140755152
9-iodo-1-methylcarbazole
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4-carbazol-9-yl-9-(2-methylphenyl)carbazole
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1,3,6,14-tetraza-2-boraheptacyclo[13.10.1.02,14.03,7.08,13.019,26.020,25]hexacosa-4,6,8,10,12,15,17,19(26),20,22,24-undecaene
CID 140887798
13,17,19-trimethyl-22-oxa-8-aza-15-boraheptacyclo[13.10.2.02,7.08,26.09,14.016,21.023,27]heptacosa-1(26),2,4,6,9,11,13,16,18,20,23(27),24-dodecaene
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9-[2-methyl-3-(2-methylphenyl)phenyl]carbazole
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3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2-(2,6-dimethylphenyl)-1-phenyl-[1,3,2]diazaborolo[4,5-b]pyridine;platinum(2+)
CID 156622844
9-[1-[2,6-bis(trideuteriomethyl)phenyl]-3-propan-2-ylpyrrol-2-yl]-1-propan-2-ylcarbazole
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5-(2,6-dimethylphenyl)-9-[[9-(4,5-dimethyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-methyl-10H-imidazo[1,2-c][1,3,2]benzodiazaborinin-10-ide;platinum(2+)
CID 155616069

Frequently Asked Questions

What is the IUPAC name of 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene?
The IUPAC name of 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene (CID 166020377) is 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene.
What is the SMILES notation for 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene?
The canonical SMILES for 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene is Cc1cccc(C)c1B1N(C)c2ccnc3c2N1c1cccc2c4ccccc4n-3c12.
What is the InChIKey of 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene?
The InChIKey is FPSCKGVZYRQXHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BN4/c1-16-8-6-9-17(2)23(16)27-29(3)21-14-15-28-26-25(21)31(27)22-13-7-11-19-18-10-4-5-12-20(18)30(26)24(19)22/h4-15H,1-3H3.
What are the key properties of 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene?
14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene has a molecular weight of 400.29 g/mol, XLogP of 5.09, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(2,6-dimethylphenyl)-15-methyl-1,13,15,19-tetraza-14-borahexacyclo[10.8.1.113,16.02,7.08,21.020,22]docosa-2,4,6,8(21),9,11,16(22),17,19-nonaene is sourced from PubChem (CID 166020377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).