20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene

C79H69BN4S — CID 170666944

IUPAC20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3ccc4c(c3)N(c3ccccc3Sc3ccccc32)c2cc(-c3ccccc3)cc3c2B4c2cccc4c2N3C(c2ccccc2)(c2ccccc2)N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C79H69BN4S/c1-76(2,3)55-38-36-53(37-39-55)62-50-59(78(7,8)9)42-47-65(62)81-61-45-46-63-69(51-61)82(67-32-20-22-35-73(67)85-72-34-21-19-31-66(72)81)70-48-54(52-24-13-10-14-25-52)49-71-74(70)80(63)64-30-23-33-68-75(64)84(71)79(57-26-15-11-16-27-57,58-28-17-12-18-29-58)83(68)60-43-40-56(41-44-60)77(4,5)6/h10-51H,1-9H3
InChIKeyLJAWYKMNAKMBAY-UHFFFAOYSA-N
MW1117.33 g/mol
LogP19.65
Rot. Bonds6

About 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene

20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene (PubChem CID 170666944) has the molecular formula C79H69BN4S and a molecular weight of 1117.33 g/mol. Its IUPAC name is 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene.

Molecular Properties

Compound Name20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene
PubChem CID170666944
Molecular FormulaC79H69BN4S
Molecular Weight1117.33 g/mol
Exact Mass1116.53
IUPAC Name20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene
SMILESCC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3ccc4c(c3)N(c3ccccc3Sc3ccccc32)c2cc(-c3ccccc3)cc3c2B4c2cccc4c2N3C(c2ccccc2)(c2ccccc2)N4c2ccc(C(C)(C)C)cc2)cc1
InChIInChI=1S/C79H69BN4S/c1-76(2,3)55-38-36-53(37-39-55)62-50-59(78(7,8)9)42-47-65(62)81-61-45-46-63-69(51-61)82(67-32-20-22-35-73(67)85-72-34-21-19-31-66(72)81)70-48-54(52-24-13-10-14-25-52)49-71-74(70)80(63)64-30-23-33-68-75(64)84(71)79(57-26-15-11-16-27-57,58-28-17-12-18-29-58)83(68)60-43-40-56(41-44-60)77(4,5)6/h10-51H,1-9H3
InChIKeyLJAWYKMNAKMBAY-UHFFFAOYSA-N
XLogP19.65
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001117.33
LogP ≤ 519.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene with MolForge

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Related Compounds

7,27-bis(4-tert-butylphenyl)-4,10-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8(13),9,11,15,17,19(33),21,23,25,28(34),29,31-pentadecaene
CID 169068772
17-tert-butyl-7,27-bis(4-tert-butylphenyl)-4,24-diphenyl-1,7,27-triaza-14,20-diboranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2,4,6(35),8,10,12,15,17,19(33),21(26),22,24,28(34),29,31-pentadecaene
CID 169068707
19-phenyl-22-(3-phenylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 174275780
4,11,18-tritert-butyl-8-(4-tert-butylphenyl)-14-(2-phenylphenyl)-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 167359720
11-tert-butyl-5-(3,6-ditert-butylcarbazol-9-yl)-17-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-14-(2-phenylphenyl)-8-(4-phenylphenyl)-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 168844622
4-(4-tert-butylphenyl)-14-(4-tert-butyl-2-phenylphenyl)-17-(3,5-ditert-butylphenyl)-11-(9,9-diphenylfluoren-1-yl)-8-(2,6-diphenylphenyl)-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 171443470
8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-phenyl-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 177277015
4-tert-butyl-8-(4-tert-butyl-2-phenylphenyl)-14-(5,5-diphenylbenzo[b][1]benzosilol-3-yl)-11-phenyl-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 163797081
17-phenyl-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 123566571
17-(3-tert-butylphenyl)-8-(4-tert-butyl-2-phenylphenyl)-5,11-bis(3,6-ditert-butylcarbazol-9-yl)spiro[8-aza-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-14,9'-thioxanthene]
CID 171596462
4,11,17-triphenyl-14-(2-phenylphenyl)-8-(3-phenylphenyl)-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 167381220
11-(4-tert-butylphenyl)-14-[4-(3,5-ditert-butylphenyl)phenyl]-5-(1,2,3,4,5,7,8-heptadeuteriocarbazol-9-yl)-17-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8-(2-phenylphenyl)-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 167401872

Frequently Asked Questions

What is the IUPAC name of 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene?
The IUPAC name of 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene (CID 170666944) is 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene.
What is the SMILES notation for 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene?
The canonical SMILES for 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene is CC(C)(C)c1ccc(-c2cc(C(C)(C)C)ccc2N2c3ccc4c(c3)N(c3ccccc3Sc3ccccc32)c2cc(-c3ccccc3)cc3c2B4c2cccc4c2N3C(c2ccccc2)(c2ccccc2)N4c2ccc(C(C)(C)C)cc2)cc1.
What is the InChIKey of 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene?
The InChIKey is LJAWYKMNAKMBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H69BN4S/c1-76(2,3)55-38-36-53(37-39-55)62-50-59(78(7,8)9)42-47-65(62)81-61-45-46-63-69(51-61)82(67-32-20-22-35-73(67)85-72-34-21-19-31-66(72)81)70-48-54(52-24-13-10-14-25-52)49-71-74(70)80(63)64-30-23-33-68-75(64)84(71)79(57-26-15-11-16-27-57,58-28-17-12-18-29-58)83(68)60-43-40-56(41-44-60)77(4,5)6/h10-51H,1-9H3.
What are the key properties of 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene?
20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene has a molecular weight of 1117.33 g/mol, XLogP of 19.65, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-9-(4-tert-butylphenyl)-4,8,8-triphenyl-27-thia-1,7,9,20-tetraza-15-boranonacyclo[17.14.2.12,6.17,10.016,34.021,26.028,33.014,36.015,37]heptatriaconta-2(37),3,5,10,12,14(36),16(34),17,19(35),21,23,25,28,30,32-pentadecaene is sourced from PubChem (CID 170666944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).