(Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate

C39H41BF4N4O2 — CID 10974442

IUPAC(Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate
SMILESCOc1ccc(/C=N/N(C)/C(=C/C=C/C=C/C(c2ccc(C)cc2)=[N+](C)/N=C/c2ccc(OC)cc2)c2ccc(C)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C39H41N4O2.BF4/c1-30-12-20-34(21-13-30)38(42(3)40-28-32-16-24-36(44-5)25-17-32)10-8-7-9-11-39(35-22-14-31(2)15-23-35)43(4)41-29-33-18-26-37(45-6)27-19-33;2-1(3,4)5/h7-29H,1-6H3;/q+1;-1/b40-28+,41-29+;
InChIKeyRELWKGPYWDOAFQ-ZDJWGVJUSA-N
MW684.59 g/mol
LogP9.21
Rot. Bonds12

About (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate

(Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate (PubChem CID 10974442) has the molecular formula C39H41BF4N4O2 and a molecular weight of 684.59 g/mol. Its IUPAC name is (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate.

Molecular Properties

Compound Name(Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate
PubChem CID10974442
Molecular FormulaC39H41BF4N4O2
Molecular Weight684.59 g/mol
Exact Mass684.33
IUPAC Name(Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate
SMILESCOc1ccc(/C=N/N(C)/C(=C/C=C/C=C/C(c2ccc(C)cc2)=[N+](C)/N=C/c2ccc(OC)cc2)c2ccc(C)cc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C39H41N4O2.BF4/c1-30-12-20-34(21-13-30)38(42(3)40-28-32-16-24-36(44-5)25-17-32)10-8-7-9-11-39(35-22-14-31(2)15-23-35)43(4)41-29-33-18-26-37(45-6)27-19-33;2-1(3,4)5/h7-29H,1-6H3;/q+1;-1/b40-28+,41-29+;
InChIKeyRELWKGPYWDOAFQ-ZDJWGVJUSA-N
XLogP9.21
TPSA49.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.59
LogP ≤ 59.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[7-ethoxy-1,7-bis(4-methoxyphenyl)hepta-2,4,6-trienylidene]-diethylazanium tetrafluoroborate
CID 131737664
1-methoxy-4-methylbenzene tritetrafluoroborate
CID 175186018
3,4-dimethoxy-N-[(E)-(4-methoxyphenyl)methylideneamino]-N-methylbenzamide
CID 71462493
(4-methoxyphenyl) 4-[(4-methylphenyl)methylideneamino]benzoate
CID 102302331
N-[(E)-(4-ethoxyphenyl)methylideneamino]-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 44945294
N-(6-methoxy-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44945936
N-(6-fluoro-1,3-benzothiazol-2-yl)-N-[(E)-(4-methoxyphenyl)methylideneamino]-4-methylbenzamide
CID 44943514
(4-methoxybenzoyl)oxymethyl 4-methylbenzoate
CID 134487475
4-[(1E)-4,4-bis(4-methylphenyl)buta-1,3-dienyl]-N,N-bis(4-methoxyphenyl)aniline
CID 87385829
1-[(Z)-1,2-bis(4-methoxyphenyl)-2-(4-methylphenyl)ethenyl]-4-methylbenzene
CID 58362282
[(2E,4Z)-5-(diethylamino)-1,5-bis(4-methylphenyl)penta-2,4-dienylidene]-diethylazanium
CID 10907628
(E)-3-(6-methoxynaphthalen-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 7946120

Frequently Asked Questions

What is the IUPAC name of (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate?
The IUPAC name of (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate (CID 10974442) is (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate.
What is the SMILES notation for (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate?
The canonical SMILES for (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate is COc1ccc(/C=N/N(C)/C(=C/C=C/C=C/C(c2ccc(C)cc2)=[N+](C)/N=C/c2ccc(OC)cc2)c2ccc(C)cc2)cc1.F[B-](F)(F)F.
What is the InChIKey of (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate?
The InChIKey is RELWKGPYWDOAFQ-ZDJWGVJUSA-N. The full InChI is InChI=1S/C39H41N4O2.BF4/c1-30-12-20-34(21-13-30)38(42(3)40-28-32-16-24-36(44-5)25-17-32)10-8-7-9-11-39(35-22-14-31(2)15-23-35)43(4)41-29-33-18-26-37(45-6)27-19-33;2-1(3,4)5/h7-29H,1-6H3;/q+1;-1/b40-28+,41-29+;.
What are the key properties of (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate?
(Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate has a molecular weight of 684.59 g/mol, XLogP of 9.21, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[(E)-(4-methoxyphenyl)methylideneamino]-[(2E,4E,6E)-7-[[(E)-(4-methoxyphenyl)methylideneamino]-methylamino]-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]-methylazanium tetrafluoroborate is sourced from PubChem (CID 10974442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).