7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene

C58H54F2N2 — CID 164809504

IUPAC7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
SMILESCC(C)(C)c1cc(-c2cc(F)cc3c4c5c6ccccc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc(F)cc7c(c7c8ccccc8n(c23)c74)c56)cc(C(C)(C)C)c1
InChIInChI=1S/C58H54F2N2/c1-55(2,3)33-21-31(22-34(25-33)56(4,5)6)41-27-37(59)29-43-49-47-40-18-14-16-20-46(40)62-52-42(32-23-35(57(7,8)9)26-36(24-32)58(10,11)12)28-38(60)30-44(52)50(54(47)62)48-39-17-13-15-19-45(39)61(51(41)43)53(48)49/h13-30H,1-12H3
InChIKeyLPCBDWCZSIWSIE-UHFFFAOYSA-N
MW817.08 g/mol
LogP16.79
Rot. Bonds2

About 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene

7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene (PubChem CID 164809504) has the molecular formula C58H54F2N2 and a molecular weight of 817.08 g/mol. Its IUPAC name is 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene.

Molecular Properties

Compound Name7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
PubChem CID164809504
Molecular FormulaC58H54F2N2
Molecular Weight817.08 g/mol
Exact Mass816.43
IUPAC Name7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene
SMILESCC(C)(C)c1cc(-c2cc(F)cc3c4c5c6ccccc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc(F)cc7c(c7c8ccccc8n(c23)c74)c56)cc(C(C)(C)C)c1
InChIInChI=1S/C58H54F2N2/c1-55(2,3)33-21-31(22-34(25-33)56(4,5)6)41-27-37(59)29-43-49-47-40-18-14-16-20-46(40)62-52-42(32-23-35(57(7,8)9)26-36(24-32)58(10,11)12)28-38(60)30-44(52)50(54(47)62)48-39-17-13-15-19-45(39)61(51(41)43)53(48)49/h13-30H,1-12H3
InChIKeyLPCBDWCZSIWSIE-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 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene?
The IUPAC name of 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene (CID 164809504) is 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene.
What is the SMILES notation for 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene?
The canonical SMILES for 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene is CC(C)(C)c1cc(-c2cc(F)cc3c4c5c6ccccc6n6c7c(-c8cc(C(C)(C)C)cc(C(C)(C)C)c8)cc(F)cc7c(c7c8ccccc8n(c23)c74)c56)cc(C(C)(C)C)c1.
What is the InChIKey of 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene?
The InChIKey is LPCBDWCZSIWSIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H54F2N2/c1-55(2,3)33-21-31(22-34(25-33)56(4,5)6)41-27-37(59)29-43-49-47-40-18-14-16-20-46(40)62-52-42(32-23-35(57(7,8)9)26-36(24-32)58(10,11)12)28-38(60)30-44(52)50(54(47)62)48-39-17-13-15-19-45(39)61(51(41)43)53(48)49/h13-30H,1-12H3.
What are the key properties of 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene?
7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-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 7,22-bis(3,5-ditert-butylphenyl)-5,20-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),4,6,10,12,14,16(32),17(31),18(23),19,21,25,27,29-pentadecaene is sourced from PubChem (CID 164809504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).