5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

C59H69BN2S — CID 174068045

IUPAC5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C56CC7CCC(CC(C7)C5)C6)cc2c43)cc1
InChIInChI=1S/C59H69BN2S/c1-55(2,3)39-15-21-44(22-16-39)61-48-30-42(58(10,11)12)19-25-47(48)60-52-49(61)31-43(59-33-36-13-14-37(34-59)28-38(27-36)35-59)32-50(52)62(45-23-17-40(18-24-45)56(4,5)6)53-46-29-41(57(7,8)9)20-26-51(46)63-54(53)60/h15-26,29-32,36-38H,13-14,27-28,33-35H2,1-12H3
InChIKeyZBFGYPFXZWOQRH-UHFFFAOYSA-N
MW849.09 g/mol
LogP15.03
Rot. Bonds3

About 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 174068045) has the molecular formula C59H69BN2S and a molecular weight of 849.09 g/mol. Its IUPAC name is 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

Compound Name5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
PubChem CID174068045
Molecular FormulaC59H69BN2S
Molecular Weight849.09 g/mol
Exact Mass848.53
IUPAC Name5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
SMILESCC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C56CC7CCC(CC(C7)C5)C6)cc2c43)cc1
InChIInChI=1S/C59H69BN2S/c1-55(2,3)39-15-21-44(22-16-39)61-48-30-42(58(10,11)12)19-25-47(48)60-52-49(61)31-43(59-33-36-13-14-37(34-59)28-38(27-36)35-59)32-50(52)62(45-23-17-40(18-24-45)56(4,5)6)53-46-29-41(57(7,8)9)20-26-51(46)63-54(53)60/h15-26,29-32,36-38H,13-14,27-28,33-35H2,1-12H3
InChIKeyZBFGYPFXZWOQRH-UHFFFAOYSA-N
XLogP15.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500849.09
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene with MolForge

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Related Compounds

14-(1-adamantyl)-5,23-ditert-butyl-11,17-bis(4-tert-butylphenyl)-3,25-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12,14,16(27),18(26),19(24),20,22-undecaene
CID 159360906
5-[bis(4-tert-butylphenyl)methyl]-11,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 176639462
4,11,18-tritert-butyl-14-(4-tert-butylphenyl)-22-thia-14-aza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 163499141
11-(1-adamantyl)-5,17-ditert-butyl-8,14-bis(3-tert-butylphenyl)-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 153315681
5,18-ditert-butyl-14-(4-tert-butylphenyl)-8-(4-triphenylen-2-ylphenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 171740617
8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 174171092
4,11-ditert-butyl-8,14-bis(4-tert-butylphenyl)-18-phenyl-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 170654115
7,14-ditert-butyl-21,21,24,24-tetramethyl-11,17-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-11,17-diaza-1-boraheptacyclo[14.11.1.02,10.04,9.012,28.018,27.020,25]octacosa-2(10),4(9),5,7,12,14,16(28),18,20(25),26-decaene
CID 167373226
8-(2-bicyclo[2.2.1]heptanyl)-4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-(trideuteriomethyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21),17,19-decaene
CID 170672183
11-(1-adamantyl)-4,17-ditert-butyl-8,14-bis(4-tert-butyl-2-methylphenyl)-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 174112713
4,18-ditert-butyl-14-(4-tert-butylphenyl)-11-methyl-8-(2,3,4,5,6-pentadeuteriophenyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
CID 153498613
11-(1-adamantyl)-7,22-diphenyl-15,29-dithia-1,7,22-triaza-17-boranonacyclo[19.14.2.12,6.08,16.09,14.018,36.023,28.030,35.017,38]octatriaconta-2,4,6(38),8(16),9(14),10,12,18(36),19,21(37),23,25,27,30,32,34-hexadecaene
CID 170666685

Frequently Asked Questions

What is the IUPAC name of 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?
The IUPAC name of 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 174068045) is 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.
What is the SMILES notation for 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?
The canonical SMILES for 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)ccc3B3c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C56CC7CCC(CC(C7)C5)C6)cc2c43)cc1.
What is the InChIKey of 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?
The InChIKey is ZBFGYPFXZWOQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H69BN2S/c1-55(2,3)39-15-21-44(22-16-39)61-48-30-42(58(10,11)12)19-25-47(48)60-52-49(61)31-43(59-33-36-13-14-37(34-59)28-38(27-36)35-59)32-50(52)62(45-23-17-40(18-24-45)56(4,5)6)53-46-29-41(57(7,8)9)20-26-51(46)63-54(53)60/h15-26,29-32,36-38H,13-14,27-28,33-35H2,1-12H3.
What are the key properties of 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?
5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 849.09 g/mol, XLogP of 15.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,18-ditert-butyl-8,14-bis(4-tert-butylphenyl)-11-(1-tricyclo[4.3.1.13,8]undecanyl)-22-thia-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 174068045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).