4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine

C24H30F3HgN3 — CID 143721879

IUPAC4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine
SMILESC=C(NC1C(F)(F)[Hg]C1(C)NC)/C(CC)=N/C(=C(C)/C=C\C=C/C)c1ccc(F)cc1
InChIInChI=1S/C24H30F3N3.Hg/c1-7-9-10-11-16(3)22(19-12-14-20(25)15-13-19)30-21(8-2)17(4)29-23(24(26)27)18(5)28-6;/h7,9-15,23,28-29H,4,8H2,1-3,5-6H3;/b9-7-,11-10-,22-16+,30-21+;
InChIKeyKYTJYUIFTWWDTR-OFNHJRDESA-N
MW618.11 g/mol
LogP5.64
Rot. Bonds9

About 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine

4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine (PubChem CID 143721879) has the molecular formula C24H30F3HgN3 and a molecular weight of 618.11 g/mol. Its IUPAC name is 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine.

Molecular Properties

Compound Name4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine
PubChem CID143721879
Molecular FormulaC24H30F3HgN3
Molecular Weight618.11 g/mol
Exact Mass619.21
IUPAC Name4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine
SMILESC=C(NC1C(F)(F)[Hg]C1(C)NC)/C(CC)=N/C(=C(C)/C=C\C=C/C)c1ccc(F)cc1
InChIInChI=1S/C24H30F3N3.Hg/c1-7-9-10-11-16(3)22(19-12-14-20(25)15-13-19)30-21(8-2)17(4)29-23(24(26)27)18(5)28-6;/h7,9-15,23,28-29H,4,8H2,1-3,5-6H3;/b9-7-,11-10-,22-16+,30-21+;
InChIKeyKYTJYUIFTWWDTR-OFNHJRDESA-N
XLogP5.64
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.11
LogP ≤ 55.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine?
The IUPAC name of 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine (CID 143721879) is 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine.
What is the SMILES notation for 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine?
The canonical SMILES for 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine is C=C(NC1C(F)(F)[Hg]C1(C)NC)/C(CC)=N/C(=C(C)/C=C\C=C/C)c1ccc(F)cc1.
What is the InChIKey of 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine?
The InChIKey is KYTJYUIFTWWDTR-OFNHJRDESA-N. The full InChI is InChI=1S/C24H30F3N3.Hg/c1-7-9-10-11-16(3)22(19-12-14-20(25)15-13-19)30-21(8-2)17(4)29-23(24(26)27)18(5)28-6;/h7,9-15,23,28-29H,4,8H2,1-3,5-6H3;/b9-7-,11-10-,22-16+,30-21+;.
What are the key properties of 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine?
4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine has a molecular weight of 618.11 g/mol, XLogP of 5.64, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-N-[3-[(1E,3Z,5Z)-1-(4-fluorophenyl)-2-methylhepta-1,3,5-trienyl]iminopent-1-en-2-yl]-2-N,2-dimethyl-mercuracyclobutane-2,3-diamine is sourced from PubChem (CID 143721879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).