1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine

C40H54N4 — CID 162408249

IUPAC1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
SMILESC/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1ccc(N/C(C)=C\C(C)=N\c2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C40H54N4/c1-25(2)35-15-13-16-36(26(3)4)39(35)43-31(11)23-29(9)41-33-19-21-34(22-20-33)42-30(10)24-32(12)44-40-37(27(5)6)17-14-18-38(40)28(7)8/h13-28,41-42H,1-12H3/b29-23-,30-24-,43-31+,44-32+
InChIKeyFJFDDYFNCIGCMI-TVIVAEJHSA-N
MW590.90 g/mol
LogP12.40
Rot. Bonds12

About 1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine

1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine (PubChem CID 162408249) has the molecular formula C40H54N4 and a molecular weight of 590.90 g/mol. Its IUPAC name is 1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine.

Molecular Properties

Compound Name1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
PubChem CID162408249
Molecular FormulaC40H54N4
Molecular Weight590.90 g/mol
Exact Mass590.43
IUPAC Name1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine
SMILESC/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1ccc(N/C(C)=C\C(C)=N\c2c(C(C)C)cccc2C(C)C)cc1
InChIInChI=1S/C40H54N4/c1-25(2)35-15-13-16-36(26(3)4)39(35)43-31(11)23-29(9)41-33-19-21-34(22-20-33)42-30(10)24-32(12)44-40-37(27(5)6)17-14-18-38(40)28(7)8/h13-28,41-42H,1-12H3/b29-23-,30-24-,43-31+,44-32+
InChIKeyFJFDDYFNCIGCMI-TVIVAEJHSA-N
XLogP12.40
TPSA48.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.90
LogP ≤ 512.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N,4-N-bis[4-(2,6-dimethylphenyl)iminopent-2-en-2-yl]benzene-1,4-diamine
CID 139160848
2-methyl-N-[(Z)-4-(2-methyl-6-propan-2-ylphenyl)iminopent-2-en-2-yl]-6-propan-2-ylaniline
CID 101126797
2-propan-2-yl-N-[(Z)-4-(2-propan-2-yl-6-propylphenyl)iminopent-2-en-2-yl]-6-propylaniline
CID 101126796
bis((Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-olate);titanium(4+);sulfide
CID 139130538
2,4-ditert-butyl-6-[[(E)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]amino]phenol
CID 139158905
N-[(Z)-4-(2,6-dichlorophenyl)iminopent-2-en-2-yl]aniline
CID 144792170
CID 139137651
CID 139137651
N-[(E)-4-[2,4,6-tris[bis(trimethylsilyl)methyl]phenyl]iminopent-2-en-2-yl]aniline
CID 177423131
[2,6-di(propan-2-yl)phenyl]-[(E)-4-[2,6-di(propan-2-yl)phenyl]imino-1,1,1-trifluoropent-2-en-2-yl]azanide
CID 177489301
2-N,3-N-bis[2,6-di(propan-2-yl)phenyl]butane-2,3-diimine;carbanide;nickel monohydride
CID 59870067
N-[2,6-di(propan-2-yl)phenyl]ethanimidoyl bromide
CID 132938731
bis([2,6-di(propan-2-yl)phenyl]-[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]azanide);bis(palladium(2+));diacetate
CID 139128645

Frequently Asked Questions

What is the IUPAC name of 1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine?
The IUPAC name of 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) is 1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine.
What is the SMILES notation for 1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine?
The canonical SMILES for 1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine is C/C(=C/C(C)=N/c1c(C(C)C)cccc1C(C)C)Nc1ccc(N/C(C)=C\C(C)=N\c2c(C(C)C)cccc2C(C)C)cc1.
What is the InChIKey of 1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine?
The InChIKey is FJFDDYFNCIGCMI-TVIVAEJHSA-N. The full InChI is InChI=1S/C40H54N4/c1-25(2)35-15-13-16-36(26(3)4)39(35)43-31(11)23-29(9)41-33-19-21-34(22-20-33)42-30(10)24-32(12)44-40-37(27(5)6)17-14-18-38(40)28(7)8/h13-28,41-42H,1-12H3/b29-23-,30-24-,43-31+,44-32+.
What are the key properties of 1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine?
1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine has a molecular weight of 590.90 g/mol, XLogP of 12.40, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,4-N-bis[(Z)-4-[2,6-di(propan-2-yl)phenyl]iminopent-2-en-2-yl]benzene-1,4-diamine is sourced from PubChem (CID 162408249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).