(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium

C36H57F3N5OU- — CID 171493409

IUPAC(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium
SMILESCC.CC.[H]/[C-]=C(\CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C)N(CCC)CCCCC/C(=C/C=C(/C#N)C=C)CCC.[U]
InChIInChI=1S/C32H45F3N5O.2C2H6.U/c1-7-13-25(16-15-24(9-3)22-36)14-11-10-12-20-40(19-8-2)23(4)17-18-37-29-28-26(21-31(29,5)6)27(32(33,34)35)30(41)39-38-28;2*1-2;/h4,9,15-16,29,37H,3,7-8,10-14,17-21H2,1-2,5-6H3,(H,39,41);2*1-2H3;/q-1;;;/b24-15+,25-16+;;;
InChIKeyBDXDPOXNWOYCDE-SQZRFTGRSA-N
MW870.91 g/mol
LogP9.40
Rot. Bonds17

About (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium

(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium (PubChem CID 171493409) has the molecular formula C36H57F3N5OU- and a molecular weight of 870.91 g/mol. Its IUPAC name is (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium.

Molecular Properties

Compound Name(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium
PubChem CID171493409
Molecular FormulaC36H57F3N5OU-
Molecular Weight870.91 g/mol
Exact Mass870.50
IUPAC Name(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium
SMILESCC.CC.[H]/[C-]=C(\CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C)N(CCC)CCCCC/C(=C/C=C(/C#N)C=C)CCC.[U]
InChIInChI=1S/C32H45F3N5O.2C2H6.U/c1-7-13-25(16-15-24(9-3)22-36)14-11-10-12-20-40(19-8-2)23(4)17-18-37-29-28-26(21-31(29,5)6)27(32(33,34)35)30(41)39-38-28;2*1-2;/h4,9,15-16,29,37H,3,7-8,10-14,17-21H2,1-2,5-6H3,(H,39,41);2*1-2H3;/q-1;;;/b24-15+,25-16+;;;
InChIKeyBDXDPOXNWOYCDE-SQZRFTGRSA-N
XLogP9.40
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500870.91
LogP ≤ 59.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium with MolForge

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Related Compounds

6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one;uranium
CID 171493107
(2E,4E)-2-ethenyl-10-[4-[[3-oxo-4-(trifluoromethyl)-2,5,6,7-tetrahydrocyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-5-propyldeca-2,4-dienenitrile
CID 171493415
6,6-dimethyl-7-[3-[propyl-[5-[(5Z,7E)-7-(trifluoromethyl)-3,4-dihydroazocin-2-yl]pentyl]amino]but-3-enylamino]-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-3-one
CID 171493108
(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile
CID 171493410

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium?
The IUPAC name of (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium (CID 171493409) is (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium.
What is the SMILES notation for (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium?
The canonical SMILES for (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium is CC.CC.[H]/[C-]=C(\CCNC1c2n[nH]c(=O)c(C(F)(F)F)c2CC1(C)C)N(CCC)CCCCC/C(=C/C=C(/C#N)C=C)CCC.[U].
What is the InChIKey of (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium?
The InChIKey is BDXDPOXNWOYCDE-SQZRFTGRSA-N. The full InChI is InChI=1S/C32H45F3N5O.2C2H6.U/c1-7-13-25(16-15-24(9-3)22-36)14-11-10-12-20-40(19-8-2)23(4)17-18-37-29-28-26(21-31(29,5)6)27(32(33,34)35)30(41)39-38-28;2*1-2;/h4,9,15-16,29,37H,3,7-8,10-14,17-21H2,1-2,5-6H3,(H,39,41);2*1-2H3;/q-1;;;/b24-15+,25-16+;;;.
What are the key properties of (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium?
(2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium has a molecular weight of 870.91 g/mol, XLogP of 9.40, 17 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-10-[4-[[6,6-dimethyl-3-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-cyclopenta[c]pyridazin-7-yl]amino]but-1-en-2-yl-propylamino]-2-ethenyl-5-propyldeca-2,4-dienenitrile;ethane;uranium is sourced from PubChem (CID 171493409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).