(3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine

C29H40F2N2 — CID 166656535

IUPAC(3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine
SMILESC=C1/C=C\C(\C(=C\C(=C)C(/C=C(\N)C(C)(F)F)=C/C)C(=C)C)=C/C(/C=C\CCNC)C(C)C1
InChIInChI=1S/C29H40F2N2/c1-9-24(19-28(32)29(7,30)31)23(6)17-27(20(2)3)26-14-13-21(4)16-22(5)25(18-26)12-10-11-15-33-8/h9-10,12-14,17-19,22,25,33H,2,4,6,11,15-16,32H2,1,3,5,7-8H3/b12-10-,14-13-,24-9+,26-18+,27-17+,28-19-
InChIKeyORNIJEJEHSRNLK-MALBUOFVSA-N
MW454.65 g/mol
LogP7.35
Rot. Bonds10

About (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine

(3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine (PubChem CID 166656535) has the molecular formula C29H40F2N2 and a molecular weight of 454.65 g/mol. Its IUPAC name is (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine.

Molecular Properties

Compound Name(3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine
PubChem CID166656535
Molecular FormulaC29H40F2N2
Molecular Weight454.65 g/mol
Exact Mass454.32
IUPAC Name(3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine
SMILESC=C1/C=C\C(\C(=C\C(=C)C(/C=C(\N)C(C)(F)F)=C/C)C(=C)C)=C/C(/C=C\CCNC)C(C)C1
InChIInChI=1S/C29H40F2N2/c1-9-24(19-28(32)29(7,30)31)23(6)17-27(20(2)3)26-14-13-21(4)16-22(5)25(18-26)12-10-11-15-33-8/h9-10,12-14,17-19,22,25,33H,2,4,6,11,15-16,32H2,1,3,5,7-8H3/b12-10-,14-13-,24-9+,26-18+,27-17+,28-19-
InChIKeyORNIJEJEHSRNLK-MALBUOFVSA-N
XLogP7.35
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.65
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine?
The IUPAC name of (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine (CID 166656535) is (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine.
What is the SMILES notation for (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine?
The canonical SMILES for (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine is C=C1/C=C\C(\C(=C\C(=C)C(/C=C(\N)C(C)(F)F)=C/C)C(=C)C)=C/C(/C=C\CCNC)C(C)C1.
What is the InChIKey of (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine?
The InChIKey is ORNIJEJEHSRNLK-MALBUOFVSA-N. The full InChI is InChI=1S/C29H40F2N2/c1-9-24(19-28(32)29(7,30)31)23(6)17-27(20(2)3)26-14-13-21(4)16-22(5)25(18-26)12-10-11-15-33-8/h9-10,12-14,17-19,22,25,33H,2,4,6,11,15-16,32H2,1,3,5,7-8H3/b12-10-,14-13-,24-9+,26-18+,27-17+,28-19-.
What are the key properties of (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine?
(3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine has a molecular weight of 454.65 g/mol, XLogP of 7.35, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,5E,7E)-5-ethylidene-2,2-difluoro-9-methyl-6-methylidene-8-[(1E,7Z)-4-methyl-3-[(Z)-4-(methylamino)but-1-enyl]-6-methylidenecycloocta-1,7-dien-1-yl]deca-3,7,9-trien-3-amine is sourced from PubChem (CID 166656535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).