[4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine

C64H54N4O4 — CID 140685461

IUPAC[4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)c1ccc(OCC(COc2ccc(/C(=N/[H])c3ccccc3)cc2)(COc2ccc(/C(=N/[H])c3ccccc3)cc2)COc2ccc(/C(=N/c3ccc(C)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C64H54N4O4/c1-46-22-32-55(33-23-46)68-63(53-20-12-5-13-21-53)54-30-40-59(41-31-54)72-45-64(42-69-56-34-24-50(25-35-56)60(65)47-14-6-2-7-15-47,43-70-57-36-26-51(27-37-57)61(66)48-16-8-3-9-17-48)44-71-58-38-28-52(29-39-58)62(67)49-18-10-4-11-19-49/h2-41,65-67H,42-45H2,1H3/b65-60+,66-61+,67-62+,68-63+
InChIKeyVVQHSDYQEGGIKD-AZNFRLTISA-N
MW943.16 g/mol
LogP14.01
Rot. Bonds21

About [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine

[4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine (PubChem CID 140685461) has the molecular formula C64H54N4O4 and a molecular weight of 943.16 g/mol. Its IUPAC name is [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine.

Molecular Properties

Compound Name[4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine
PubChem CID140685461
Molecular FormulaC64H54N4O4
Molecular Weight943.16 g/mol
Exact Mass942.41
IUPAC Name[4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine
SMILES[H]/N=C(\c1ccccc1)c1ccc(OCC(COc2ccc(/C(=N/[H])c3ccccc3)cc2)(COc2ccc(/C(=N/[H])c3ccccc3)cc2)COc2ccc(/C(=N/c3ccc(C)cc3)c3ccccc3)cc2)cc1
InChIInChI=1S/C64H54N4O4/c1-46-22-32-55(33-23-46)68-63(53-20-12-5-13-21-53)54-30-40-59(41-31-54)72-45-64(42-69-56-34-24-50(25-35-56)60(65)47-14-6-2-7-15-47,43-70-57-36-26-51(27-37-57)61(66)48-16-8-3-9-17-48)44-71-58-38-28-52(29-39-58)62(67)49-18-10-4-11-19-49/h2-41,65-67H,42-45H2,1H3/b65-60+,66-61+,67-62+,68-63+
InChIKeyVVQHSDYQEGGIKD-AZNFRLTISA-N
XLogP14.01
TPSA120.83 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500943.16
LogP ≤ 514.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-phenylmethanimine
CID 10856767
N-[[4-[N-[[4-[N-[[4-[N-(4-chlorophenyl)-C-phenylcarbonimidoyl]phenoxy]methyl]-C-phenylcarbonimidoyl]phenoxy]methyl]-C-phenylcarbonimidoyl]phenoxy]methyl]-1-(4-ethoxyphenyl)-1-phenylmethanimine
CID 123709984
1-methyl-4-[(4-methylphenoxy)methoxy]benzene;1-methyl-4-[(E)-2-(4-methylphenyl)-1,2-diphenylethenyl]benzene
CID 158021334
4-[C-[4-[2-(methylamino)ethoxy]phenyl]-N-phenylcarbonimidoyl]phenol
CID 154975242
1-(4-methoxyphenyl)-N-(3-methylphenyl)-1-phenylmethanimine
CID 144623857
1-(2-benzylsulfanylphenyl)-N-(4-methylphenyl)-1-phenylmethanimine
CID 10739355
N-(3,5-dimethylphenyl)-1,1-diphenylmethanimine
CID 11033428
(NZ)-N-[(4-methylphenyl)-phenylmethylidene]hydroxylamine
CID 6303063
N-(4-benzoylphenyl)-2-(4-methylphenoxy)acetamide
CID 837401
1-(2-ethyl-1-methylindol-3-yl)-N-(4-methylphenyl)-1-phenylmethanimine
CID 154348234
CID 59957109
CID 59957109
1,1-bis(3-methylphenyl)-N-phenylmethanimine
CID 59167245

Frequently Asked Questions

What is the IUPAC name of [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine?
The IUPAC name of [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine (CID 140685461) is [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine.
What is the SMILES notation for [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine?
The canonical SMILES for [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine is [H]/N=C(\c1ccccc1)c1ccc(OCC(COc2ccc(/C(=N/[H])c3ccccc3)cc2)(COc2ccc(/C(=N/[H])c3ccccc3)cc2)COc2ccc(/C(=N/c3ccc(C)cc3)c3ccccc3)cc2)cc1.
What is the InChIKey of [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine?
The InChIKey is VVQHSDYQEGGIKD-AZNFRLTISA-N. The full InChI is InChI=1S/C64H54N4O4/c1-46-22-32-55(33-23-46)68-63(53-20-12-5-13-21-53)54-30-40-59(41-31-54)72-45-64(42-69-56-34-24-50(25-35-56)60(65)47-14-6-2-7-15-47,43-70-57-36-26-51(27-37-57)61(66)48-16-8-3-9-17-48)44-71-58-38-28-52(29-39-58)62(67)49-18-10-4-11-19-49/h2-41,65-67H,42-45H2,1H3/b65-60+,66-61+,67-62+,68-63+.
What are the key properties of [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine?
[4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine has a molecular weight of 943.16 g/mol, XLogP of 14.01, 21 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2,2-bis[[4-(benzenecarboximidoyl)phenoxy]methyl]-3-[4-[N-(4-methylphenyl)-C-phenylcarbonimidoyl]phenoxy]propoxy]phenyl]-phenylmethanimine is sourced from PubChem (CID 140685461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).