3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine

C26H24N2 — CID 89196308

IUPAC3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine
SMILESC=C/C=C(/c1ccccc1)c1ccc(/C(=C\C=C)c2ccccc2)c(N)c1N
InChIInChI=1S/C26H24N2/c1-3-11-21(19-13-7-5-8-14-19)23-17-18-24(26(28)25(23)27)22(12-4-2)20-15-9-6-10-16-20/h3-18H,1-2,27-28H2/b21-11-,22-12-
InChIKeyLLNMVHSHNWCYSX-IINORCHSSA-N
MW364.49 g/mol
LogP6.09
Rot. Bonds6

About 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine

3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine (PubChem CID 89196308) has the molecular formula C26H24N2 and a molecular weight of 364.49 g/mol. Its IUPAC name is 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine
PubChem CID89196308
Molecular FormulaC26H24N2
Molecular Weight364.49 g/mol
Exact Mass364.19
IUPAC Name3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine
SMILESC=C/C=C(/c1ccccc1)c1ccc(/C(=C\C=C)c2ccccc2)c(N)c1N
InChIInChI=1S/C26H24N2/c1-3-11-21(19-13-7-5-8-14-19)23-17-18-24(26(28)25(23)27)22(12-4-2)20-15-9-6-10-16-20/h3-18H,1-2,27-28H2/b21-11-,22-12-
InChIKeyLLNMVHSHNWCYSX-IINORCHSSA-N
XLogP6.09
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine?
The IUPAC name of 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine (CID 89196308) is 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine.
What is the SMILES notation for 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine?
The canonical SMILES for 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine is C=C/C=C(/c1ccccc1)c1ccc(/C(=C\C=C)c2ccccc2)c(N)c1N.
What is the InChIKey of 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine?
The InChIKey is LLNMVHSHNWCYSX-IINORCHSSA-N. The full InChI is InChI=1S/C26H24N2/c1-3-11-21(19-13-7-5-8-14-19)23-17-18-24(26(28)25(23)27)22(12-4-2)20-15-9-6-10-16-20/h3-18H,1-2,27-28H2/b21-11-,22-12-.
What are the key properties of 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine?
3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine has a molecular weight of 364.49 g/mol, XLogP of 6.09, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-bis[(1Z)-1-phenylbuta-1,3-dienyl]benzene-1,2-diamine is sourced from PubChem (CID 89196308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).