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

C77H74B2N4S — CID 170600456

IUPAC5-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
SMILESCc1cc2c3c(c1)N(c1c(C)cc(-c4ccc5c(c4)sc4ccccc45)cc1C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N4c1ccccc1
InChIInChI=1S/C77H74B2N4S/c1-47-37-68-73-69(38-47)81(74-50(4)39-53(40-51(74)5)52-29-35-61-60-27-21-22-28-70(60)84-71(61)43-52)65-46-67-66(45-63(65)78(73)62-36-32-55(76(9,10)11)44-64(62)80(68)57-33-30-54(31-34-57)75(6,7)8)82(58-23-17-15-18-24-58)79(83(67)59-25-19-16-20-26-59)72-48(2)41-56(42-49(72)3)77(12,13)14/h15-46H,1-14H3
InChIKeyREKVTUHVEOGMPV-UHFFFAOYSA-N
MW1109.16 g/mol
LogP18.92
Rot. Bonds6

About 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

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 (PubChem CID 170600456) 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)-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.

Molecular Properties

Compound Name5-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
PubChem CID170600456
Molecular FormulaC77H74B2N4S
Molecular Weight1109.16 g/mol
Exact Mass1108.58
IUPAC Name5-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
SMILESCc1cc2c3c(c1)N(c1c(C)cc(-c4ccc5c(c4)sc4ccccc45)cc1C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N4c1ccccc1
InChIInChI=1S/C77H74B2N4S/c1-47-37-68-73-69(38-47)81(74-50(4)39-53(40-51(74)5)52-29-35-61-60-27-21-22-28-70(60)84-71(61)43-52)65-46-67-66(45-63(65)78(73)62-36-32-55(76(9,10)11)44-64(62)80(68)57-33-30-54(31-34-57)75(6,7)8)82(58-23-17-15-18-24-58)79(83(67)59-25-19-16-20-26-59)72-48(2)41-56(42-49(72)3)77(12,13)14/h15-46H,1-14H3
InChIKeyREKVTUHVEOGMPV-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)-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 with MolForge

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Related Compounds

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
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-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
14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[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 171049395
18-[3,5-bis(4-tert-butylphenyl)phenyl]-12-(4-tert-butylphenyl)-21-dibenzothiophen-3-yl-15-methyl-5,8-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.04,9.017,25.019,24]pentacosa-2,4(9),10,13(25),14,16,19(24),20,22-nonaene
CID 171049614
14-(4-tert-butyl-2,6-dimethylphenyl)-4-dibenzothiophen-3-yl-8-(4-dibenzothiophen-3-ylphenyl)-11-methyl-17,19-dioxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,20]tetracosa-2(7),3,5,9(24),10,12,15(23),16(20),21-nonaene
CID 171049849
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
8-[3,5-bis(4-tert-butylphenyl)phenyl]-4-dibenzothiophen-3-yl-11-methyl-14-phenyl-18,20-dioxa-8,14-diaza-1-borahexacyclo[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 171049510
19-[3,5-bis(4-tert-butylphenyl)phenyl]-13-(4-tert-butyl-2,6-dimethylphenyl)-22-dibenzothiophen-3-yl-16-methyl-6,10-dioxa-13,19-diaza-1-borahexacyclo[12.11.1.02,12.05,11.018,26.020,25]hexacosa-2(12),3,5(11),14,16,18(26),20(25),21,23-nonaene
CID 171049574
12-(4-tert-butylphenyl)-22-dibenzothiophen-3-yl-18-(4-dibenzothiophen-3-ylphenyl)-15-methyl-6,9-dioxa-12,18-diaza-1-borahexacyclo[11.11.1.02,11.05,10.017,25.019,24]pentacosa-2(11),3,5(10),13,15,17(25),19(24),20,22-nonaene
CID 171049416
14-[3,5-bis(4-tert-butylphenyl)phenyl]-4-tert-butyl-18-dibenzothiophen-3-yl-8-(2,3-dihydro-1,4-benzodioxin-6-yl)-11-methyl-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 171422594
4,11,17-tritert-butyl-8,14-bis(4-dibenzothiophen-1-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 174292658

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2c3c(c1)N(c1c(C)cc(-c4ccc5c(c4)sc4ccccc45)cc1C)c1cc4c(cc1B3c1ccc(C(C)(C)C)cc1N2c1ccc(C(C)(C)C)cc1)N(c1ccccc1)B(c1c(C)cc(C(C)(C)C)cc1C)N4c1ccccc1.
What is the InChIKey of 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?
The InChIKey is REKVTUHVEOGMPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H74B2N4S/c1-47-37-68-73-69(38-47)81(74-50(4)39-53(40-51(74)5)52-29-35-61-60-27-21-22-28-70(60)84-71(61)43-52)65-46-67-66(45-63(65)78(73)62-36-32-55(76(9,10)11)44-64(62)80(68)57-33-30-54(31-34-57)75(6,7)8)82(58-23-17-15-18-24-58)79(83(67)59-25-19-16-20-26-59)72-48(2)41-56(42-49(72)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)-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?
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 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)-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 is sourced from PubChem (CID 170600456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).