49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene

C44H42F2N8 — CID 102571867

IUPAC49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene
SMILESFc1c2cccc1CN1Cc3cccc(n3)CN3Cc4cccc(n4)CN(Cc4cccc(n4)CN(Cc4cccc(n4)C1)Cc1cccc(c1F)C3)C2
InChIInChI=1S/C44H42F2N8/c45-43-31-7-1-8-32(43)20-52-25-37-13-5-16-40(49-37)28-53-21-33-9-2-10-34(44(33)46)22-54(30-42-18-6-14-38(26-52)50-42)29-41-17-4-12-36(48-41)24-51(19-31)23-35-11-3-15-39(27-53)47-35/h1-18H,19-30H2
InChIKeySHKAFAZPZJUMGF-UHFFFAOYSA-N
MW720.87 g/mol
LogP7.29
Rot. Bonds

About 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene

49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene (PubChem CID 102571867) has the molecular formula C44H42F2N8 and a molecular weight of 720.87 g/mol. Its IUPAC name is 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene.

Molecular Properties

Compound Name49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene
PubChem CID102571867
Molecular FormulaC44H42F2N8
Molecular Weight720.87 g/mol
Exact Mass720.35
IUPAC Name49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene
SMILESFc1c2cccc1CN1Cc3cccc(n3)CN3Cc4cccc(n4)CN(Cc4cccc(n4)CN(Cc4cccc(n4)C1)Cc1cccc(c1F)C3)C2
InChIInChI=1S/C44H42F2N8/c45-43-31-7-1-8-32(43)20-52-25-37-13-5-16-40(49-37)28-53-21-33-9-2-10-34(44(33)46)22-54(30-42-18-6-14-38(26-52)50-42)29-41-17-4-12-36(48-41)24-51(19-31)23-35-11-3-15-39(27-53)47-35/h1-18H,19-30H2
InChIKeySHKAFAZPZJUMGF-UHFFFAOYSA-N
XLogP7.29
TPSA64.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.87
LogP ≤ 57.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene?
The IUPAC name of 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene (CID 102571867) is 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene.
What is the SMILES notation for 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene?
The canonical SMILES for 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene is Fc1c2cccc1CN1Cc3cccc(n3)CN3Cc4cccc(n4)CN(Cc4cccc(n4)CN(Cc4cccc(n4)C1)Cc1cccc(c1F)C3)C2.
What is the InChIKey of 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene?
The InChIKey is SHKAFAZPZJUMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42F2N8/c45-43-31-7-1-8-32(43)20-52-25-37-13-5-16-40(49-37)28-53-21-33-9-2-10-34(44(33)46)22-54(30-42-18-6-14-38(26-52)50-42)29-41-17-4-12-36(48-41)24-51(19-31)23-35-11-3-15-39(27-53)47-35/h1-18H,19-30H2.
What are the key properties of 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene?
49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene has a molecular weight of 720.87 g/mol, XLogP of 7.29, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 49,51-difluoro-1,9,17,25,40,41,50,52-octazanonacyclo[15.15.7.79,25.13,7.111,15.119,23.127,31.134,38.143,47]dopentaconta-3(51),4,6,11(50),12,14,19(49),20,22,27,29,31(41),34(40),35,37,43,45,47(52)-octadecaene is sourced from PubChem (CID 102571867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).