11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene

C58H54F2N2 — CID 164809468

IUPAC11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
SMILESCC(C)(C)c1cc(-c2cccc3c4c5c6c(F)cccc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7c(c7c8c(F)cccc8n(c23)c47)c56)cc(C(C)(C)C)c1
InChIInChI=1S/C58H54F2N2/c1-55(2,3)33-25-31(26-34(29-33)56(4,5)6)37-17-13-19-39-45-49-48-42(60)22-16-24-44(48)62-52-38(32-27-35(57(7,8)9)30-36(28-32)58(10,11)12)18-14-20-40(52)46(54(49)62)50-47-41(59)21-15-23-43(47)61(51(37)39)53(45)50/h13-30H,1-12H3
InChIKeyRSHYCUSZRPIHGN-UHFFFAOYSA-N
MW817.08 g/mol
LogP16.79
Rot. Bonds2

About 11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene

11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene (PubChem CID 164809468) 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)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene.

Molecular Properties

Compound Name11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
PubChem CID164809468
Molecular FormulaC58H54F2N2
Molecular Weight817.08 g/mol
Exact Mass816.43
IUPAC Name11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
SMILESCC(C)(C)c1cc(-c2cccc3c4c5c6c(F)cccc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7c(c7c8c(F)cccc8n(c23)c47)c56)cc(C(C)(C)C)c1
InChIInChI=1S/C58H54F2N2/c1-55(2,3)33-25-31(26-34(29-33)56(4,5)6)37-17-13-19-39-45-49-48-42(60)22-16-24-44(48)62-52-38(32-27-35(57(7,8)9)30-36(28-32)58(10,11)12)18-14-20-40(52)46(54(49)62)50-47-41(59)21-15-23-43(47)61(51(37)39)53(45)50/h13-30H,1-12H3
InChIKeyRSHYCUSZRPIHGN-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)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(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)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?
The IUPAC name of 11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene (CID 164809468) is 11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene.
What is the SMILES notation for 11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?
The canonical SMILES for 11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene is CC(C)(C)c1cc(-c2cccc3c4c5c6c(F)cccc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cccc7c(c7c8c(F)cccc8n(c23)c47)c56)cc(C(C)(C)C)c1.
What is the InChIKey of 11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?
The InChIKey is RSHYCUSZRPIHGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F2N2/c1-55(2,3)33-25-31(26-34(29-33)56(4,5)6)37-17-13-19-39-45-49-48-42(60)22-16-24-44(48)62-52-38(32-27-35(57(7,8)9)30-36(28-32)58(10,11)12)18-14-20-40(52)46(54(49)62)50-47-41(59)21-15-23-43(47)61(51(37)39)53(45)50/h13-30H,1-12H3.
What are the key properties of 11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene?
11,26-bis(3,5-ditert-butylphenyl)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(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)-4,19-difluoro-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene is sourced from PubChem (CID 164809468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).