3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate

C35H31F17N4O3 — CID 71620485

IUPAC3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate
SMILESC=C1/C=C/CCCC/N=C(\Nc2ccccc2)Nc2cccc(c2)C(=O)N(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C35H31F17N4O3/c1-21-10-5-2-3-8-16-53-27(54-23-12-6-4-7-13-23)55-24-14-9-11-22(18-24)26(58)56(19-21)20-25(57)59-17-15-28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)34(48,49)35(50,51)52/h4-7,9-14,18H,1-3,8,15-17,19-20H2,(H2,53,54,55)/b10-5+
InChIKeyJUGMSBBAPYDUCF-BJMVGYQFSA-N
MW878.62 g/mol
LogP10.25
Rot. Bonds12

About 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate

3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate (PubChem CID 71620485) has the molecular formula C35H31F17N4O3 and a molecular weight of 878.62 g/mol. Its IUPAC name is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate.

Molecular Properties

Compound Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate
PubChem CID71620485
Molecular FormulaC35H31F17N4O3
Molecular Weight878.62 g/mol
Exact Mass878.21
IUPAC Name3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate
SMILESC=C1/C=C/CCCC/N=C(\Nc2ccccc2)Nc2cccc(c2)C(=O)N(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1
InChIInChI=1S/C35H31F17N4O3/c1-21-10-5-2-3-8-16-53-27(54-23-12-6-4-7-13-23)55-24-14-9-11-22(18-24)26(58)56(19-21)20-25(57)59-17-15-28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)34(48,49)35(50,51)52/h4-7,9-14,18H,1-3,8,15-17,19-20H2,(H2,53,54,55)/b10-5+
InChIKeyJUGMSBBAPYDUCF-BJMVGYQFSA-N
XLogP10.25
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.62
LogP ≤ 510.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate?
The IUPAC name of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate (CID 71620485) is 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate.
What is the SMILES notation for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate?
The canonical SMILES for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate is C=C1/C=C/CCCC/N=C(\Nc2ccccc2)Nc2cccc(c2)C(=O)N(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C1.
What is the InChIKey of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate?
The InChIKey is JUGMSBBAPYDUCF-BJMVGYQFSA-N. The full InChI is InChI=1S/C35H31F17N4O3/c1-21-10-5-2-3-8-16-53-27(54-23-12-6-4-7-13-23)55-24-14-9-11-22(18-24)26(58)56(19-21)20-25(57)59-17-15-28(36,37)29(38,39)30(40,41)31(42,43)32(44,45)33(46,47)34(48,49)35(50,51)52/h4-7,9-14,18H,1-3,8,15-17,19-20H2,(H2,53,54,55)/b10-5+.
What are the key properties of 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate?
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate has a molecular weight of 878.62 g/mol, XLogP of 10.25, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl 2-[(9E)-3-anilino-11-methylidene-14-oxo-2,4,13-triazabicyclo[13.3.1]nonadeca-1(18),3,9,15(19),16-pentaen-13-yl]acetate is sourced from PubChem (CID 71620485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).