5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

C77H74B2N4S — CID 170600485

IUPAC5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
SMILESCc1cc2c3c(c1)N(c1c(C)cc(-c4cccc5c4sc4ccccc45)cc1C)c1cc(C(C)(C)C)ccc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N3c1ccccc1
InChIInChI=1S/C77H74B2N4S/c1-47-38-68-72-69(39-47)81(73-50(4)40-52(41-51(73)5)59-29-23-30-61-60-28-21-22-31-70(60)84-74(59)61)64-44-54(76(9,10)11)34-37-62(64)78(72)63-45-66-67(46-65(63)80(68)56-35-32-53(33-36-56)75(6,7)8)83(58-26-19-16-20-27-58)79(82(66)57-24-17-15-18-25-57)71-48(2)42-55(43-49(71)3)77(12,13)14/h15-46H,1-14H3
InChIKeyZQWASYUCEYXXDV-UHFFFAOYSA-N
MW1109.16 g/mol
LogP18.92
Rot. Bonds6

About 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene

5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (PubChem CID 170600485) has the molecular formula C77H74B2N4S and a molecular weight of 1109.16 g/mol. Its IUPAC name is 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.

Molecular Properties

Compound Name5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
PubChem CID170600485
Molecular FormulaC77H74B2N4S
Molecular Weight1109.16 g/mol
Exact Mass1108.58
IUPAC Name5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene
SMILESCc1cc2c3c(c1)N(c1c(C)cc(-c4cccc5c4sc4ccccc45)cc1C)c1cc(C(C)(C)C)ccc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N3c1ccccc1
InChIInChI=1S/C77H74B2N4S/c1-47-38-68-72-69(39-47)81(73-50(4)40-52(41-51(73)5)59-29-23-30-61-60-28-21-22-31-70(60)84-74(59)61)64-44-54(76(9,10)11)34-37-62(64)78(72)63-45-66-67(46-65(63)80(68)56-35-32-53(33-36-56)75(6,7)8)83(58-26-19-16-20-27-58)79(82(66)57-24-17-15-18-25-57)71-48(2)42-55(43-49(71)3)77(12,13)14/h15-46H,1-14H3
InChIKeyZQWASYUCEYXXDV-UHFFFAOYSA-N
XLogP18.92
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.16
LogP ≤ 518.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene with MolForge

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Related Compounds

5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-3-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 170600456
8,14-bis[4-(1-benzothiophen-2-yl)-2,6-dimethylphenyl]-5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 170600476
5,17-ditert-butyl-8-(4-tert-butylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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 170723944
5,11,17-tritert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(4-dibenzothiophen-4-ylphenyl)-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 170723688
5,17-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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 174292878
5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-cyclohexa-1,5-dien-1-yl-2,6-dimethylphenyl)-8-(2,6-dimethyl-4-phenylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9(24),10,12,15,17(21),22-nonaene
CID 170600499
4,17-ditert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-(2,4-diphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174292784
4,11,17-tritert-butyl-14-dibenzofuran-3-yl-8-(4-dibenzothiophen-4-ylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 174292868
4,18-ditert-butyl-8-dibenzofuran-3-yl-14-(4-dibenzothiophen-4-ylphenyl)-11-methyl-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 174292874
4,9,16-tritert-butyl-26-(4-dibenzothiophen-4-ylphenyl)-23-(3,6-ditert-butylcarbazol-9-yl)-N,N-diphenyl-1,13,26-triaza-19-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaen-29-amine
CID 176813198
5,11,17-tritert-butyl-8-(4-dibenzothiophen-4-ylphenyl)-14-[4-(1,2-dihydrodibenzothiophen-4-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 170723995
11-tert-butyl-8,14-bis(4-tert-butyl-2,6-diphenylphenyl)-4,18-di(dibenzothiophen-4-yl)-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 171736875

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?
The IUPAC name of 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene (CID 170600485) is 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene.
What is the SMILES notation for 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?
The canonical SMILES for 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is Cc1cc2c3c(c1)N(c1c(C)cc(-c4cccc5c4sc4ccccc45)cc1C)c1cc(C(C)(C)C)ccc1B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N3c1ccccc1.
What is the InChIKey of 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?
The InChIKey is ZQWASYUCEYXXDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H74B2N4S/c1-47-38-68-72-69(39-47)81(73-50(4)40-52(41-51(73)5)59-29-23-30-61-60-28-21-22-31-70(60)84-74(59)61)64-44-54(76(9,10)11)34-37-62(64)78(72)63-45-66-67(46-65(63)80(68)56-35-32-53(33-36-56)75(6,7)8)83(58-26-19-16-20-27-58)79(82(66)57-24-17-15-18-25-57)71-48(2)42-55(43-49(71)3)77(12,13)14/h15-46H,1-14H3.
What are the key properties of 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene?
5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene has a molecular weight of 1109.16 g/mol, XLogP of 18.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-19-(4-tert-butyl-2,6-dimethylphenyl)-14-(4-tert-butylphenyl)-8-(4-dibenzothiophen-4-yl-2,6-dimethylphenyl)-11-methyl-18,20-diphenyl-8,14,18,20-tetraza-1,19-diborahexacyclo[11.10.1.02,7.09,24.015,23.017,21]tetracosa-2(7),3,5,9,11,13(24),15,17(21),22-nonaene is sourced from PubChem (CID 170600485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).