tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

C46H58F2N6O4 — CID 67092162

IUPACtert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC1=CC(C)C2=C(c3ccc(-c4cn(CCCCCc5ccc(CCC6(NC(=O)OC(C)(C)C)COC(C)(C)OC6)cc5)nn4)cc3)c3c(C)cc(C)n3C(F)(F)N12
InChIInChI=1S/C46H58F2N6O4/c1-30-25-32(3)53-40(30)39(41-31(2)26-33(4)54(41)46(53,47)48)37-20-18-36(19-21-37)38-27-52(51-50-38)24-12-10-11-13-34-14-16-35(17-15-34)22-23-45(28-56-44(8,9)57-29-45)49-42(55)58-43(5,6)7/h14-21,25-27,30H,10-13,22-24,28-29H2,1-9H3,(H,49,55)
InChIKeyFGVKNAVFKYVCBH-UHFFFAOYSA-N
MW797.00 g/mol
LogP9.89
Rot. Bonds12

About tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate

tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (PubChem CID 67092162) has the molecular formula C46H58F2N6O4 and a molecular weight of 797.00 g/mol. Its IUPAC name is tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
PubChem CID67092162
Molecular FormulaC46H58F2N6O4
Molecular Weight797.00 g/mol
Exact Mass796.45
IUPAC Nametert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate
SMILESCC1=CC(C)C2=C(c3ccc(-c4cn(CCCCCc5ccc(CCC6(NC(=O)OC(C)(C)C)COC(C)(C)OC6)cc5)nn4)cc3)c3c(C)cc(C)n3C(F)(F)N12
InChIInChI=1S/C46H58F2N6O4/c1-30-25-32(3)53-40(30)39(41-31(2)26-33(4)54(41)46(53,47)48)37-20-18-36(19-21-37)38-27-52(51-50-38)24-12-10-11-13-34-14-16-35(17-15-34)22-23-45(28-56-44(8,9)57-29-45)49-42(55)58-43(5,6)7/h14-21,25-27,30H,10-13,22-24,28-29H2,1-9H3,(H,49,55)
InChIKeyFGVKNAVFKYVCBH-UHFFFAOYSA-N
XLogP9.89
TPSA95.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.00
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The IUPAC name of tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate (CID 67092162) is tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is CC1=CC(C)C2=C(c3ccc(-c4cn(CCCCCc5ccc(CCC6(NC(=O)OC(C)(C)C)COC(C)(C)OC6)cc5)nn4)cc3)c3c(C)cc(C)n3C(F)(F)N12.
What is the InChIKey of tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
The InChIKey is FGVKNAVFKYVCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F2N6O4/c1-30-25-32(3)53-40(30)39(41-31(2)26-33(4)54(41)46(53,47)48)37-20-18-36(19-21-37)38-27-52(51-50-38)24-12-10-11-13-34-14-16-35(17-15-34)22-23-45(28-56-44(8,9)57-29-45)49-42(55)58-43(5,6)7/h14-21,25-27,30H,10-13,22-24,28-29H2,1-9H3,(H,49,55).
What are the key properties of tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate?
tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate has a molecular weight of 797.00 g/mol, XLogP of 9.89, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-[2-[4-[5-[4-[4-(2,2-difluoro-4,6,10,12-tetramethyl-1,3-diazatricyclo[7.3.0.03,7]dodeca-4,6,8,11-tetraen-8-yl)phenyl]triazol-1-yl]pentyl]phenyl]ethyl]-2,2-dimethyl-1,3-dioxan-5-yl]carbamate is sourced from PubChem (CID 67092162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).