ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide

C48H46N2 — CID 145272412

IUPACethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide
SMILESC/C=C\C(=C/CC)c1ccc(-c2ccccc2)c(-c2cc(/C(=N/C(=N/C)c3ccccc3)c3ccccc3)cc(-c3ccccc3)c2)c1.CC
InChIInChI=1S/C46H40N2.C2H6/c1-4-18-34(19-5-2)39-28-29-43(36-22-12-7-13-23-36)44(33-39)41-30-40(35-20-10-6-11-21-35)31-42(32-41)45(37-24-14-8-15-25-37)48-46(47-3)38-26-16-9-17-27-38;1-2/h4,6-33H,5H2,1-3H3;1-2H3/b18-4-,34-19+,47-46+,48-45+;
InChIKeyACJUSCNNYWUWDZ-RNKBUKMPSA-N
MW650.91 g/mol
LogP13.00
Rot. Bonds9

About ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide

ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide (PubChem CID 145272412) has the molecular formula C48H46N2 and a molecular weight of 650.91 g/mol. Its IUPAC name is ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide.

Molecular Properties

Compound Nameethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide
PubChem CID145272412
Molecular FormulaC48H46N2
Molecular Weight650.91 g/mol
Exact Mass650.37
IUPAC Nameethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide
SMILESC/C=C\C(=C/CC)c1ccc(-c2ccccc2)c(-c2cc(/C(=N/C(=N/C)c3ccccc3)c3ccccc3)cc(-c3ccccc3)c2)c1.CC
InChIInChI=1S/C46H40N2.C2H6/c1-4-18-34(19-5-2)39-28-29-43(36-22-12-7-13-23-36)44(33-39)41-30-40(35-20-10-6-11-21-35)31-42(32-41)45(37-24-14-8-15-25-37)48-46(47-3)38-26-16-9-17-27-38;1-2/h4,6-33H,5H2,1-3H3;1-2H3/b18-4-,34-19+,47-46+,48-45+;
InChIKeyACJUSCNNYWUWDZ-RNKBUKMPSA-N
XLogP13.00
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.91
LogP ≤ 513.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide?
The IUPAC name of ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide (CID 145272412) is ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide.
What is the SMILES notation for ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide?
The canonical SMILES for ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide is C/C=C\C(=C/CC)c1ccc(-c2ccccc2)c(-c2cc(/C(=N/C(=N/C)c3ccccc3)c3ccccc3)cc(-c3ccccc3)c2)c1.CC.
What is the InChIKey of ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide?
The InChIKey is ACJUSCNNYWUWDZ-RNKBUKMPSA-N. The full InChI is InChI=1S/C46H40N2.C2H6/c1-4-18-34(19-5-2)39-28-29-43(36-22-12-7-13-23-36)44(33-39)41-30-40(35-20-10-6-11-21-35)31-42(32-41)45(37-24-14-8-15-25-37)48-46(47-3)38-26-16-9-17-27-38;1-2/h4,6-33H,5H2,1-3H3;1-2H3/b18-4-,34-19+,47-46+,48-45+;.
What are the key properties of ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide?
ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide has a molecular weight of 650.91 g/mol, XLogP of 13.00, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[[3-[5-[(2Z,4E)-hepta-2,4-dien-4-yl]-2-phenylphenyl]-5-phenylphenyl]-phenylmethylidene]-N'-methylbenzenecarboximidamide is sourced from PubChem (CID 145272412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).