11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

C24H25BN2 — CID 162176185

IUPAC11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCN1c2ccccc2B2c3ccccc3N(C)c3cc(C(C)(C)C)cc1c32
InChIInChI=1S/C24H25BN2/c1-24(2,3)16-14-21-23-22(15-16)27(5)20-13-9-7-11-18(20)25(23)17-10-6-8-12-19(17)26(21)4/h6-15H,1-5H3
InChIKeyDTILRJSJOFYDRL-UHFFFAOYSA-N
MW352.29 g/mol
LogP3.66
Rot. Bonds

About 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene

11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (PubChem CID 162176185) has the molecular formula C24H25BN2 and a molecular weight of 352.29 g/mol. Its IUPAC name is 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.

Molecular Properties

Compound Name11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
PubChem CID162176185
Molecular FormulaC24H25BN2
Molecular Weight352.29 g/mol
Exact Mass352.21
IUPAC Name11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
SMILESCN1c2ccccc2B2c3ccccc3N(C)c3cc(C(C)(C)C)cc1c32
InChIInChI=1S/C24H25BN2/c1-24(2,3)16-14-21-23-22(15-16)27(5)20-13-9-7-11-18(20)25(23)17-10-6-8-12-19(17)26(21)4/h6-15H,1-5H3
InChIKeyDTILRJSJOFYDRL-UHFFFAOYSA-N
XLogP3.66
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene with MolForge

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Related Compounds

11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 158286502
11-tert-butyl-8-(3,5-dimethylphenyl)-14-(4-methylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 153315737
4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
CID 140856002
11-tert-butyl-8,14-bis[2-phenyl-6-(2-phenylphenyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 176790297
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
11-tert-butyl-8-(3,5-diphenylphenyl)-5,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 156624928
12,24-ditert-butyl-9,27-bis(3,5-ditert-butylphenyl)-17,19-dimethyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3,5,7,10(41),11,13,16,19,22,24,26(40),28,30,32,35(39),36-heptadecaene
CID 169298511
N,N-bis(4-tert-butylphenyl)-8-methyl-14,14-diphenyl-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 174135464
17,37-ditert-butyl-14,23,31,40-tetraphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(26),22,24,28(33),29,31,35,37,39(47),41,43,45-henicosaene
CID 169037875
11-tert-butyl-8,14-bis(3,5-dimethylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene-4-carbonitrile
CID 156690569
11-tert-butyl-8,14-bis[4-tert-butyl-2-(4-methyl-2-pyridinyl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 171716861
11-[4,6-bis(3,5-ditert-butylphenyl)-1,3,5-triazin-2-yl]-8,14-bis(4-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 164941442

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The IUPAC name of 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene (CID 162176185) is 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene.
What is the SMILES notation for 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The canonical SMILES for 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is CN1c2ccccc2B2c3ccccc3N(C)c3cc(C(C)(C)C)cc1c32.
What is the InChIKey of 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
The InChIKey is DTILRJSJOFYDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25BN2/c1-24(2,3)16-14-21-23-22(15-16)27(5)20-13-9-7-11-18(20)25(23)17-10-6-8-12-19(17)26(21)4/h6-15H,1-5H3.
What are the key properties of 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene?
11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene has a molecular weight of 352.29 g/mol, XLogP of 3.66, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-tert-butyl-8,14-dimethyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene is sourced from PubChem (CID 162176185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).