2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene

C84H100N6O2 — CID 10630182

IUPAC2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene
SMILESCOc1ccc(OC)c2c1NC1=C(N2)/C2=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=N/C(=C(/c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C4=N/C(=C(/c5cc(C(C)(C)C)cc(C(C)(C)C)c5)C5=N/C(=C(/c6cc(C(C)(C)C)cc(C(C)(C)C)c6)C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C84H100N6O2/c1-77(2,3)51-35-47(36-52(43-51)78(4,5)6)67-59-27-28-60(85-59)68(48-37-53(79(7,8)9)44-54(38-48)80(10,11)12)62-30-32-64(87-62)70(50-41-57(83(19,20)21)46-58(42-50)84(22,23)24)74-76-75(88-71-65(91-25)33-34-66(92-26)72(71)89-76)73(90-74)69(63-31-29-61(67)86-63)49-39-55(81(13,14)15)45-56(40-49)82(16,17)18/h27-46,88-89H,1-26H3/b67-59-,67-61-,68-60-,68-62-,69-63-,70-64-,73-69-,74-70-
InChIKeyCHWYLTBVBFMSCV-WQNVXGNBSA-N
MW1225.76 g/mol
LogP21.28
Rot. Bonds6

About 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene

2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene (PubChem CID 10630182) has the molecular formula C84H100N6O2 and a molecular weight of 1225.76 g/mol. Its IUPAC name is 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene.

Molecular Properties

Compound Name2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene
PubChem CID10630182
Molecular FormulaC84H100N6O2
Molecular Weight1225.76 g/mol
Exact Mass1224.79
IUPAC Name2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene
SMILESCOc1ccc(OC)c2c1NC1=C(N2)/C2=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=N/C(=C(/c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C4=N/C(=C(/c5cc(C(C)(C)C)cc(C(C)(C)C)c5)C5=N/C(=C(/c6cc(C(C)(C)C)cc(C(C)(C)C)c6)C1=N2)C=C5)C=C4)C=C3
InChIInChI=1S/C84H100N6O2/c1-77(2,3)51-35-47(36-52(43-51)78(4,5)6)67-59-27-28-60(85-59)68(48-37-53(79(7,8)9)44-54(38-48)80(10,11)12)62-30-32-64(87-62)70(50-41-57(83(19,20)21)46-58(42-50)84(22,23)24)74-76-75(88-71-65(91-25)33-34-66(92-26)72(71)89-76)73(90-74)69(63-31-29-61(67)86-63)49-39-55(81(13,14)15)45-56(40-49)82(16,17)18/h27-46,88-89H,1-26H3/b67-59-,67-61-,68-60-,68-62-,69-63-,70-64-,73-69-,74-70-
InChIKeyCHWYLTBVBFMSCV-WQNVXGNBSA-N
XLogP21.28
TPSA91.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001225.76
LogP ≤ 521.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene?
The IUPAC name of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene (CID 10630182) is 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene.
What is the SMILES notation for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene?
The canonical SMILES for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene is COc1ccc(OC)c2c1NC1=C(N2)/C2=C(\c3cc(C(C)(C)C)cc(C(C)(C)C)c3)C3=N/C(=C(/c4cc(C(C)(C)C)cc(C(C)(C)C)c4)C4=N/C(=C(/c5cc(C(C)(C)C)cc(C(C)(C)C)c5)C5=N/C(=C(/c6cc(C(C)(C)C)cc(C(C)(C)C)c6)C1=N2)C=C5)C=C4)C=C3.
What is the InChIKey of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene?
The InChIKey is CHWYLTBVBFMSCV-WQNVXGNBSA-N. The full InChI is InChI=1S/C84H100N6O2/c1-77(2,3)51-35-47(36-52(43-51)78(4,5)6)67-59-27-28-60(85-59)68(48-37-53(79(7,8)9)44-54(38-48)80(10,11)12)62-30-32-64(87-62)70(50-41-57(83(19,20)21)46-58(42-50)84(22,23)24)74-76-75(88-71-65(91-25)33-34-66(92-26)72(71)89-76)73(90-74)69(63-31-29-61(67)86-63)49-39-55(81(13,14)15)45-56(40-49)82(16,17)18/h27-46,88-89H,1-26H3/b67-59-,67-61-,68-60-,68-62-,69-63-,70-64-,73-69-,74-70-.
What are the key properties of 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene?
2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene has a molecular weight of 1225.76 g/mol, XLogP of 21.28, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,12,17-tetrakis(3,5-ditert-butylphenyl)-22,25-dimethoxy-20,27,29,30,31,32-hexazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6(32),7,9,11(31),12,14,16(30),17,19(28),21,23,25-pentadecaene is sourced from PubChem (CID 10630182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).