3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

C28H24F3N — CID 170229993

IUPAC3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESC=c1c2c(C)c(C)cc(C)c2n2c3c(C)cccc3c3ccc(/C(=C\C)C(F)(F)F)c1c32
InChIInChI=1S/C28H24F3N/c1-7-22(28(29,30)31)21-12-11-20-19-10-8-9-14(2)25(19)32-26-16(4)13-15(3)17(5)23(26)18(6)24(21)27(20)32/h7-13H,6H2,1-5H3/b22-7+
InChIKeyZUMPSFNEXUCIGR-QPJQQBGISA-N
MW431.50 g/mol
LogP7.73
Rot. Bonds1

About 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene

3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (PubChem CID 170229993) has the molecular formula C28H24F3N and a molecular weight of 431.50 g/mol. Its IUPAC name is 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.

Molecular Properties

Compound Name3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
PubChem CID170229993
Molecular FormulaC28H24F3N
Molecular Weight431.50 g/mol
Exact Mass431.19
IUPAC Name3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene
SMILESC=c1c2c(C)c(C)cc(C)c2n2c3c(C)cccc3c3ccc(/C(=C\C)C(F)(F)F)c1c32
InChIInChI=1S/C28H24F3N/c1-7-22(28(29,30)31)21-12-11-20-19-10-8-9-14(2)25(19)32-26-16(4)13-15(3)17(5)23(26)18(6)24(21)27(20)32/h7-13H,6H2,1-5H3/b22-7+
InChIKeyZUMPSFNEXUCIGR-QPJQQBGISA-N
XLogP7.73
TPSA4.41 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.50
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The IUPAC name of 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene (CID 170229993) is 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene.
What is the SMILES notation for 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The canonical SMILES for 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is C=c1c2c(C)c(C)cc(C)c2n2c3c(C)cccc3c3ccc(/C(=C\C)C(F)(F)F)c1c32.
What is the InChIKey of 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
The InChIKey is ZUMPSFNEXUCIGR-QPJQQBGISA-N. The full InChI is InChI=1S/C28H24F3N/c1-7-22(28(29,30)31)21-12-11-20-19-10-8-9-14(2)25(19)32-26-16(4)13-15(3)17(5)23(26)18(6)24(21)27(20)32/h7-13H,6H2,1-5H3/b22-7+.
What are the key properties of 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene?
3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene has a molecular weight of 431.50 g/mol, XLogP of 7.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,15,16,18-tetramethyl-13-methylidene-11-[(E)-1,1,1-trifluorobut-2-en-2-yl]-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene is sourced from PubChem (CID 170229993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).