benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate

C31H26ClNO5 — CID 171154862

IUPACbenzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate
SMILESCC1=C(c2ccccc2)Oc2ccccc2C1=C/C(=[NH+]/Cc1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H25NO.ClHO4/c1-23-28(27-19-11-12-20-30(27)33-31(23)26-17-9-4-10-18-26)21-29(25-15-7-3-8-16-25)32-22-24-13-5-2-6-14-24;2-1(3,4)5/h2-21H,22H2,1H3;(H,2,3,4,5)/b28-21?,32-29-;
InChIKeyNPELCAJVWHRPSP-ZXYOEARXSA-N
MW528.00 g/mol
LogP0.91
Rot. Bonds5

About benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate

benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate (PubChem CID 171154862) has the molecular formula C31H26ClNO5 and a molecular weight of 528.00 g/mol. Its IUPAC name is benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate.

Molecular Properties

Compound Namebenzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate
PubChem CID171154862
Molecular FormulaC31H26ClNO5
Molecular Weight528.00 g/mol
Exact Mass527.15
IUPAC Namebenzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate
SMILESCC1=C(c2ccccc2)Oc2ccccc2C1=C/C(=[NH+]/Cc1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C31H25NO.ClHO4/c1-23-28(27-19-11-12-20-30(27)33-31(23)26-17-9-4-10-18-26)21-29(25-15-7-3-8-16-25)32-22-24-13-5-2-6-14-24;2-1(3,4)5/h2-21H,22H2,1H3;(H,2,3,4,5)/b28-21?,32-29-;
InChIKeyNPELCAJVWHRPSP-ZXYOEARXSA-N
XLogP0.91
TPSA115.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.00
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl-[(2Z)-2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium
CID 177388138
N-tert-butyl-2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethanimine
CID 2852902
N'-amino-4-[[(4E)-2-phenyl-4-propylidenechromen-3-yl]methyl]benzenecarboximidamide
CID 143292232
(3Z)-3-[2-(2,6-diphenylpyran-4-ylidene)-1-phenylethylidene]-1-methylindol-1-ium perchlorate
CID 134911317
benzyl-[(2E,4E,6E)-7-(benzylamino)-1,7-bis(4-methylphenyl)hepta-2,4,6-trienylidene]azanium tetrafluoroborate
CID 10995385
2,5-dimethyl-3,6-diphenyl-1,4-dioxine
CID 86144116
[4-(hydroxymethyl)-2-methyl-5-phenylfuran-3-yl]methanol
CID 13435365
sodium;methanolate;phenylmethanol
CID 70637518
1-hydroxy-4-(2-phenylphenyl)pent-3-en-2-one
CID 154384434
(2E)-N-methyl-2-[(methylideneamino)-[4-[4-(6-phenyldibenzothiophen-4-yl)phenyl]phenyl]methylidene]-1-benzofuran-3-imine
CID 134285423
4-(chromenylium-4-ylmethylidene)-2-[2-(4-methoxyphenyl)-2-phenylethenyl]chromene perchlorate
CID 173460835
3-propylidene-1-benzofuran-2-one
CID 141094787

Frequently Asked Questions

What is the IUPAC name of benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate?
The IUPAC name of benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate (CID 171154862) is benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate.
What is the SMILES notation for benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate?
The canonical SMILES for benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate is CC1=C(c2ccccc2)Oc2ccccc2C1=C/C(=[NH+]/Cc1ccccc1)c1ccccc1.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate?
The InChIKey is NPELCAJVWHRPSP-ZXYOEARXSA-N. The full InChI is InChI=1S/C31H25NO.ClHO4/c1-23-28(27-19-11-12-20-30(27)33-31(23)26-17-9-4-10-18-26)21-29(25-15-7-3-8-16-25)32-22-24-13-5-2-6-14-24;2-1(3,4)5/h2-21H,22H2,1H3;(H,2,3,4,5)/b28-21?,32-29-;.
What are the key properties of benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate?
benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate has a molecular weight of 528.00 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[2-(3-methyl-2-phenylchromen-4-ylidene)-1-phenylethylidene]azanium perchlorate is sourced from PubChem (CID 171154862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).