ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine

C55H53N5 — CID 145384110

IUPACethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine
SMILESC=Nc1c(/C=C\C=C(/C=C(\C=C\C)c2ccc(-c3cccnc3)cc2)C(/C=C(\C)c2ccc(-c3ccccc3)cc2)NC(N)c2ccccc2)ccc2cccnc12.CC
InChIInChI=1S/C53H47N5.C2H6/c1-4-14-47(42-27-29-43(30-28-42)49-22-12-33-56-37-49)36-48(20-11-19-44-31-32-45-21-13-34-57-52(45)51(44)55-3)50(58-53(54)46-17-9-6-10-18-46)35-38(2)39-23-25-41(26-24-39)40-15-7-5-8-16-40;1-2/h4-37,50,53,58H,3,54H2,1-2H3;1-2H3/b14-4+,19-11-,38-35+,47-36+,48-20+;
InChIKeyMUASCAFEYJHHFR-TYLZFVBQSA-N
MW784.06 g/mol
LogP13.64
Rot. Bonds14

About ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine

ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine (PubChem CID 145384110) has the molecular formula C55H53N5 and a molecular weight of 784.06 g/mol. Its IUPAC name is ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine.

Molecular Properties

Compound Nameethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine
PubChem CID145384110
Molecular FormulaC55H53N5
Molecular Weight784.06 g/mol
Exact Mass783.43
IUPAC Nameethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine
SMILESC=Nc1c(/C=C\C=C(/C=C(\C=C\C)c2ccc(-c3cccnc3)cc2)C(/C=C(\C)c2ccc(-c3ccccc3)cc2)NC(N)c2ccccc2)ccc2cccnc12.CC
InChIInChI=1S/C53H47N5.C2H6/c1-4-14-47(42-27-29-43(30-28-42)49-22-12-33-56-37-49)36-48(20-11-19-44-31-32-45-21-13-34-57-52(45)51(44)55-3)50(58-53(54)46-17-9-6-10-18-46)35-38(2)39-23-25-41(26-24-39)40-15-7-5-8-16-40;1-2/h4-37,50,53,58H,3,54H2,1-2H3;1-2H3/b14-4+,19-11-,38-35+,47-36+,48-20+;
InChIKeyMUASCAFEYJHHFR-TYLZFVBQSA-N
XLogP13.64
TPSA76.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.06
LogP ≤ 513.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine?
The IUPAC name of ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine (CID 145384110) is ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine.
What is the SMILES notation for ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine?
The canonical SMILES for ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine is C=Nc1c(/C=C\C=C(/C=C(\C=C\C)c2ccc(-c3cccnc3)cc2)C(/C=C(\C)c2ccc(-c3ccccc3)cc2)NC(N)c2ccccc2)ccc2cccnc12.CC.
What is the InChIKey of ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine?
The InChIKey is MUASCAFEYJHHFR-TYLZFVBQSA-N. The full InChI is InChI=1S/C53H47N5.C2H6/c1-4-14-47(42-27-29-43(30-28-42)49-22-12-33-56-37-49)36-48(20-11-19-44-31-32-45-21-13-34-57-52(45)51(44)55-3)50(58-53(54)46-17-9-6-10-18-46)35-38(2)39-23-25-41(26-24-39)40-15-7-5-8-16-40;1-2/h4-37,50,53,58H,3,54H2,1-2H3;1-2H3/b14-4+,19-11-,38-35+,47-36+,48-20+;.
What are the key properties of ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine?
ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine has a molecular weight of 784.06 g/mol, XLogP of 13.64, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N'-[(2E,5E,6E,8E)-5-[(Z)-3-[8-(methylideneamino)quinolin-7-yl]prop-2-enylidene]-2-(4-phenylphenyl)-7-(4-pyridin-3-ylphenyl)deca-2,6,8-trien-4-yl]-1-phenylmethanediamine is sourced from PubChem (CID 145384110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).