11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene

C58H54F2N2 — CID 164809529

IUPAC11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene
SMILESCC(C)(C)c1cc(-c2cccc3c4c5c6ccc(F)cc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7c(c7c8ccc(F)cc8n(c23)c74)c56)cc(C(C)(C)C)c1
InChIInChI=1S/C58H54F2N2/c1-55(2,3)33-23-31(24-34(27-33)56(4,5)6)39-15-13-17-43-49-47-42-22-20-38(60)30-46(42)62-52-40(32-25-35(57(7,8)9)28-36(26-32)58(10,11)12)16-14-18-44(52)50(54(47)62)48-41-21-19-37(59)29-45(41)61(51(39)43)53(48)49/h13-30H,1-12H3
InChIKeySPMUIUSFGCSMQK-UHFFFAOYSA-N
MW817.08 g/mol
LogP16.79
Rot. Bonds2

About 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene

11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene (PubChem CID 164809529) has the molecular formula C58H54F2N2 and a molecular weight of 817.08 g/mol. Its IUPAC name is 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene.

Molecular Properties

Compound Name11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene
PubChem CID164809529
Molecular FormulaC58H54F2N2
Molecular Weight817.08 g/mol
Exact Mass816.43
IUPAC Name11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene
SMILESCC(C)(C)c1cc(-c2cccc3c4c5c6ccc(F)cc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7c(c7c8ccc(F)cc8n(c23)c74)c56)cc(C(C)(C)C)c1
InChIInChI=1S/C58H54F2N2/c1-55(2,3)33-23-31(24-34(27-33)56(4,5)6)39-15-13-17-43-49-47-42-22-20-38(60)30-46(42)62-52-40(32-25-35(57(7,8)9)28-36(26-32)58(10,11)12)16-14-18-44(52)50(54(47)62)48-41-21-19-37(59)29-45(41)61(51(39)43)53(48)49/h13-30H,1-12H3
InChIKeySPMUIUSFGCSMQK-UHFFFAOYSA-N
XLogP16.79
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.08
LogP ≤ 516.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene?
The IUPAC name of 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene (CID 164809529) is 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene.
What is the SMILES notation for 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene?
The canonical SMILES for 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene is CC(C)(C)c1cc(-c2cccc3c4c5c6ccc(F)cc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7c(c7c8ccc(F)cc8n(c23)c74)c56)cc(C(C)(C)C)c1.
What is the InChIKey of 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene?
The InChIKey is SPMUIUSFGCSMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F2N2/c1-55(2,3)33-23-31(24-34(27-33)56(4,5)6)39-15-13-17-43-49-47-42-22-20-38(60)30-46(42)62-52-40(32-25-35(57(7,8)9)28-36(26-32)58(10,11)12)16-14-18-44(52)50(54(47)62)48-41-21-19-37(59)29-45(41)61(51(39)43)53(48)49/h13-30H,1-12H3.
What are the key properties of 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene?
11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene has a molecular weight of 817.08 g/mol, XLogP of 16.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11,26-bis(3,5-ditert-butylphenyl)-6,21-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1,3(8),4,6,10(15),11,13,16(32),17(31),18(23),19,21,25(30),26,28-pentadecaene is sourced from PubChem (CID 164809529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).