(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne

C36H55F2N3 — CID 143344414

IUPAC(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne
SMILESC#CC.C=C(NCC1=C=CC(C(C)(F)F)=NC=C1)C(=C)/C(=C/C(C)C(=C)NCC(/C=C\C)=C/CC)CC.CC.CC
InChIInChI=1S/C29H39F2N3.C3H4.2C2H6/c1-9-12-25(13-10-2)19-33-23(6)21(4)18-27(11-3)22(5)24(7)34-20-26-14-15-28(29(8,30)31)32-17-16-26;1-3-2;2*1-2/h9,12-13,15-18,21,33-34H,5-7,10-11,19-20H2,1-4,8H3;1H,2H3;2*1-2H3/b12-9-,25-13+,27-18+;;;
InChIKeyZEFYNBBIYPKIMY-NQQXNUQVSA-N
MW567.85 g/mol
LogP10.03
Rot. Bonds14

About (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne

(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne (PubChem CID 143344414) has the molecular formula C36H55F2N3 and a molecular weight of 567.85 g/mol. Its IUPAC name is (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne.

Molecular Properties

Compound Name(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne
PubChem CID143344414
Molecular FormulaC36H55F2N3
Molecular Weight567.85 g/mol
Exact Mass567.44
IUPAC Name(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne
SMILESC#CC.C=C(NCC1=C=CC(C(C)(F)F)=NC=C1)C(=C)/C(=C/C(C)C(=C)NCC(/C=C\C)=C/CC)CC.CC.CC
InChIInChI=1S/C29H39F2N3.C3H4.2C2H6/c1-9-12-25(13-10-2)19-33-23(6)21(4)18-27(11-3)22(5)24(7)34-20-26-14-15-28(29(8,30)31)32-17-16-26;1-3-2;2*1-2/h9,12-13,15-18,21,33-34H,5-7,10-11,19-20H2,1-4,8H3;1H,2H3;2*1-2H3/b12-9-,25-13+,27-18+;;;
InChIKeyZEFYNBBIYPKIMY-NQQXNUQVSA-N
XLogP10.03
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.85
LogP ≤ 510.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne?
The IUPAC name of (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne (CID 143344414) is (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne.
What is the SMILES notation for (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne?
The canonical SMILES for (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne is C#CC.C=C(NCC1=C=CC(C(C)(F)F)=NC=C1)C(=C)/C(=C/C(C)C(=C)NCC(/C=C\C)=C/CC)CC.CC.CC.
What is the InChIKey of (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne?
The InChIKey is ZEFYNBBIYPKIMY-NQQXNUQVSA-N. The full InChI is InChI=1S/C29H39F2N3.C3H4.2C2H6/c1-9-12-25(13-10-2)19-33-23(6)21(4)18-27(11-3)22(5)24(7)34-20-26-14-15-28(29(8,30)31)32-17-16-26;1-3-2;2*1-2/h9,12-13,15-18,21,33-34H,5-7,10-11,19-20H2,1-4,8H3;1H,2H3;2*1-2H3/b12-9-,25-13+,27-18+;;;.
What are the key properties of (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne?
(4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne has a molecular weight of 567.85 g/mol, XLogP of 10.03, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-N-[[7-(1,1-difluoroethyl)-1-azacyclohepta-2,4,5,7-tetraen-4-yl]methyl]-4-ethyl-6-methyl-3-methylidene-7-N-[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]octa-1,4,7-triene-2,7-diamine;ethane;prop-1-yne is sourced from PubChem (CID 143344414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).