benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate

C35H35BF4N2 — CID 10995385

IUPACbenzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate
SMILESCc1ccc(/C(=C\C=C\C=C\C(=[NH+]/Cc2ccccc2)c2ccc(C)cc2)NCc2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C35H34N2.BF4/c1-28-18-22-32(23-19-28)34(36-26-30-12-6-3-7-13-30)16-10-5-11-17-35(33-24-20-29(2)21-25-33)37-27-31-14-8-4-9-15-31;2-1(3,4)5/h3-25,36H,26-27H2,1-2H3;/q;-1/p+1/b10-5+,17-11+,34-16+,37-35+;
InChIKeyOBSNSUJGXWPMCQ-SYMFFMAFSA-O
MW570.48 g/mol
LogP7.62
Rot. Bonds10

About benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate

benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate (PubChem CID 10995385) has the molecular formula C35H35BF4N2 and a molecular weight of 570.48 g/mol. Its IUPAC name is benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate.

Molecular Properties

Compound Namebenzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate
PubChem CID10995385
Molecular FormulaC35H35BF4N2
Molecular Weight570.48 g/mol
Exact Mass570.28
IUPAC Namebenzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate
SMILESCc1ccc(/C(=C\C=C\C=C\C(=[NH+]/Cc2ccccc2)c2ccc(C)cc2)NCc2ccccc2)cc1.F[B-](F)(F)F
InChIInChI=1S/C35H34N2.BF4/c1-28-18-22-32(23-19-28)34(36-26-30-12-6-3-7-13-30)16-10-5-11-17-35(33-24-20-29(2)21-25-33)37-27-31-14-8-4-9-15-31;2-1(3,4)5/h3-25,36H,26-27H2,1-2H3;/q;-1/p+1/b10-5+,17-11+,34-16+,37-35+;
InChIKeyOBSNSUJGXWPMCQ-SYMFFMAFSA-O
XLogP7.62
TPSA26.00 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.48
LogP ≤ 57.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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'}

Analyze benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium 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

N-[(4-methylphenyl)methyl]-4-phenylbenzamide
CID 1228171
N-benzylacetamide;toluene
CID 175498463
1-benzyl-3-[(4-methylphenyl)methyl]thiourea
CID 2441501
ethyl (E)-3-(benzylamino)-3-phenylprop-2-enoate
CID 101404500
(2Z,4Z)-N,N'-dibenzylhexa-2,4-dienediamide
CID 102438932
N-benzyl-2-(4-methylphenyl)penta-2,3-dienamide
CID 176530127
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
N-[(4-methylphenyl)methyl]-2-phenylethanethioamide
CID 102012463
1-benzyl-4-methylbenzene;toluene
CID 144690555
N-benzyl-4-[2-(4-methylbenzoyl)hydrazinyl]-4-oxobutanamide
CID 3334492
N-benzyl-2-[(4-methylbenzoyl)carbamothioylamino]benzamide
CID 4930645
benzyl-[(2Z)-2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium
CID 177388138

Frequently Asked Questions

What is the IUPAC name of benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate?
The IUPAC name of benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate (CID 10995385) is benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate.
What is the SMILES notation for benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate?
The canonical SMILES for benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate is Cc1ccc(/C(=C\C=C\C=C\C(=[NH+]/Cc2ccccc2)c2ccc(C)cc2)NCc2ccccc2)cc1.F[B-](F)(F)F.
What is the InChIKey of benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate?
The InChIKey is OBSNSUJGXWPMCQ-SYMFFMAFSA-O. The full InChI is InChI=1S/C35H34N2.BF4/c1-28-18-22-32(23-19-28)34(36-26-30-12-6-3-7-13-30)16-10-5-11-17-35(33-24-20-29(2)21-25-33)37-27-31-14-8-4-9-15-31;2-1(3,4)5/h3-25,36H,26-27H2,1-2H3;/q;-1/p+1/b10-5+,17-11+,34-16+,37-35+;.
What are the key properties of benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate?
benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate has a molecular weight of 570.48 g/mol, XLogP of 7.62, 10 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate is sourced from PubChem (CID 10995385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).