N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline

C40H60N4 — CID 177499645

IUPACN-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
SMILESC/C(=C\C(C)=N\C1CCCC[C@@H]1/N=C(C)/C=C(\C)Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C40H60N4/c1-25(2)33-17-15-18-34(26(3)4)39(33)43-31(11)23-29(9)41-37-21-13-14-22-38(37)42-30(10)24-32(12)44-40-35(27(5)6)19-16-20-36(40)28(7)8/h15-20,23-28,37-38,43-44H,13-14,21-22H2,1-12H3/b31-23+,32-24+,41-29+,42-30+/t37-,38?/m0/s1
InChIKeyYTRJTYGYUJFOHQ-PBYZVHICSA-N
MW596.95 g/mol
LogP11.74
Rot. Bonds12

About N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline

N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline (PubChem CID 177499645) has the molecular formula C40H60N4 and a molecular weight of 596.95 g/mol. Its IUPAC name is N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline.

Molecular Properties

Compound NameN-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
PubChem CID177499645
Molecular FormulaC40H60N4
Molecular Weight596.95 g/mol
Exact Mass596.48
IUPAC NameN-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline
SMILESC/C(=C\C(C)=N\C1CCCC[C@@H]1/N=C(C)/C=C(\C)Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C
InChIInChI=1S/C40H60N4/c1-25(2)33-17-15-18-34(26(3)4)39(33)43-31(11)23-29(9)41-37-21-13-14-22-38(37)42-30(10)24-32(12)44-40-35(27(5)6)19-16-20-36(40)28(7)8/h15-20,23-28,37-38,43-44H,13-14,21-22H2,1-12H3/b31-23+,32-24+,41-29+,42-30+/t37-,38?/m0/s1
InChIKeyYTRJTYGYUJFOHQ-PBYZVHICSA-N
XLogP11.74
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.95
LogP ≤ 511.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline with MolForge

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Related Compounds

2-methyl-N-[(Z)-4-(2-methyl-6-propan-2-ylphenyl)iminopent-2-en-2-yl]-6-propan-2-ylaniline
CID 101126797
(E)-2-N,4-N-bis[2,6-di(propan-2-yl)phenyl]pent-2-ene-2,4-diamine
CID 12981045
N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboxamide
CID 729635
1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
CID 162408249
2-propan-2-yl-N-[(Z)-4-(2-propan-2-yl-6-propylphenyl)iminopent-2-en-2-yl]-6-propylaniline
CID 101126796
N'-[(6S)-2,6-di(propan-2-yl)cyclohexyl]-N-[2,6-di(propan-2-yl)phenyl]cyclohexanecarboximidamide
CID 58114908
[(E)-2-[2,6-di(propan-2-yl)anilino]prop-1-enyl]-triphenylphosphanium
CID 87626126
N'-cyclohexyl-N-[2,6-di(propan-2-yl)phenyl]-3-phenylprop-2-ynimidamide
CID 122216334
2-[acetyl(cyclohexyl)amino]-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 113159574
1,3-bis[2,6-di(propan-2-yl)phenyl]urea
CID 12058189
1-(4-cyclohexylcyclohexyl)-3-[2,6-di(propan-2-yl)phenyl]urea
CID 19935038
N-[2,6-di(propan-2-yl)phenyl]oxane-4-carboxamide
CID 31962742

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline?
The IUPAC name of N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline (CID 177499645) is N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline.
What is the SMILES notation for N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline?
The canonical SMILES for N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline is C/C(=C\C(C)=N\C1CCCC[C@@H]1/N=C(C)/C=C(\C)Nc1c(C(C)C)cccc1C(C)C)Nc1c(C(C)C)cccc1C(C)C.
What is the InChIKey of N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline?
The InChIKey is YTRJTYGYUJFOHQ-PBYZVHICSA-N. The full InChI is InChI=1S/C40H60N4/c1-25(2)33-17-15-18-34(26(3)4)39(33)43-31(11)23-29(9)41-37-21-13-14-22-38(37)42-30(10)24-32(12)44-40-35(27(5)6)19-16-20-36(40)28(7)8/h15-20,23-28,37-38,43-44H,13-14,21-22H2,1-12H3/b31-23+,32-24+,41-29+,42-30+/t37-,38?/m0/s1.
What are the key properties of N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline?
N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline has a molecular weight of 596.95 g/mol, XLogP of 11.74, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-[(1S,2S)-2-[[(E)-4-[2,6-di(propan-2-yl)anilino]pent-3-en-2-ylidene]amino]cyclohexyl]iminopent-2-en-2-yl]-2,6-di(propan-2-yl)aniline is sourced from PubChem (CID 177499645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).