1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine

C44H40N2 — CID 145218127

IUPAC1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine
SMILESC=C1C2=C(C=CCC2)C/C1=C(/N=C(\C)c1cccc(-c2cc(C3=CC=CCC3)nc(-c3ccccc3C)c2C)c1)c1ccccc1
InChIInChI=1S/C44H40N2/c1-29-16-11-13-24-38(29)43-31(3)40(28-42(46-43)33-17-7-5-8-18-33)36-23-15-22-35(26-36)32(4)45-44(34-19-9-6-10-20-34)41-27-37-21-12-14-25-39(37)30(41)2/h5-7,9-13,15-17,19-24,26,28H,2,8,14,18,25,27H2,1,3-4H3/b44-41-,45-32+
InChIKeyJCJRAIIUEKJSNG-JHYUWVPQSA-N
MW596.82 g/mol
LogP11.59
Rot. Bonds6

About 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine

1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine (PubChem CID 145218127) has the molecular formula C44H40N2 and a molecular weight of 596.82 g/mol. Its IUPAC name is 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine.

Molecular Properties

Compound Name1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine
PubChem CID145218127
Molecular FormulaC44H40N2
Molecular Weight596.82 g/mol
Exact Mass596.32
IUPAC Name1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine
SMILESC=C1C2=C(C=CCC2)C/C1=C(/N=C(\C)c1cccc(-c2cc(C3=CC=CCC3)nc(-c3ccccc3C)c2C)c1)c1ccccc1
InChIInChI=1S/C44H40N2/c1-29-16-11-13-24-38(29)43-31(3)40(28-42(46-43)33-17-7-5-8-18-33)36-23-15-22-35(26-36)32(4)45-44(34-19-9-6-10-20-34)41-27-37-21-12-14-25-39(37)30(41)2/h5-7,9-13,15-17,19-24,26,28H,2,8,14,18,25,27H2,1,3-4H3/b44-41-,45-32+
InChIKeyJCJRAIIUEKJSNG-JHYUWVPQSA-N
XLogP11.59
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.82
LogP ≤ 511.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 170297032
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine?
The IUPAC name of 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine (CID 145218127) is 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine.
What is the SMILES notation for 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine?
The canonical SMILES for 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine is C=C1C2=C(C=CCC2)C/C1=C(/N=C(\C)c1cccc(-c2cc(C3=CC=CCC3)nc(-c3ccccc3C)c2C)c1)c1ccccc1.
What is the InChIKey of 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine?
The InChIKey is JCJRAIIUEKJSNG-JHYUWVPQSA-N. The full InChI is InChI=1S/C44H40N2/c1-29-16-11-13-24-38(29)43-31(3)40(28-42(46-43)33-17-7-5-8-18-33)36-23-15-22-35(26-36)32(4)45-44(34-19-9-6-10-20-34)41-27-37-21-12-14-25-39(37)30(41)2/h5-7,9-13,15-17,19-24,26,28H,2,8,14,18,25,27H2,1,3-4H3/b44-41-,45-32+.
What are the key properties of 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine?
1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine has a molecular weight of 596.82 g/mol, XLogP of 11.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-cyclohexa-1,3-dien-1-yl-3-methyl-2-(2-methylphenyl)-4-pyridinyl]phenyl]-N-[(Z)-(3-methylidene-4,5-dihydro-1H-inden-2-ylidene)-phenylmethyl]ethanimine is sourced from PubChem (CID 145218127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).