4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine

C38H44N2 — CID 58121857

IUPAC4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine
SMILESC=C/C=C(\C=C)N(/C=C/C=C(/C)C=C)C1=CC=C(C2=CC=C(N(C3=CCC(C)C=C3)C3C=CC=CC3)CC2)CC1
InChIInChI=1S/C38H44N2/c1-6-13-34(8-3)39(29-12-14-30(4)7-2)35-25-19-32(20-26-35)33-21-27-38(28-22-33)40(36-15-10-9-11-16-36)37-23-17-31(5)18-24-37/h6-15,17,19,21,23-25,27,29,31,36H,1-3,16,18,20,22,26,28H2,4-5H3/b29-12+,30-14-,34-13+
InChIKeyZVKBNTALUJINTJ-ZZQNVGRJSA-N
MW528.78 g/mol
LogP10.07
Rot. Bonds11

About 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine

4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine (PubChem CID 58121857) has the molecular formula C38H44N2 and a molecular weight of 528.78 g/mol. Its IUPAC name is 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine.

Molecular Properties

Compound Name4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine
PubChem CID58121857
Molecular FormulaC38H44N2
Molecular Weight528.78 g/mol
Exact Mass528.35
IUPAC Name4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine
SMILESC=C/C=C(\C=C)N(/C=C/C=C(/C)C=C)C1=CC=C(C2=CC=C(N(C3=CCC(C)C=C3)C3C=CC=CC3)CC2)CC1
InChIInChI=1S/C38H44N2/c1-6-13-34(8-3)39(29-12-14-30(4)7-2)35-25-19-32(20-26-35)33-21-27-38(28-22-33)40(36-15-10-9-11-16-36)37-23-17-31(5)18-24-37/h6-15,17,19,21,23-25,27,29,31,36H,1-3,16,18,20,22,26,28H2,4-5H3/b29-12+,30-14-,34-13+
InChIKeyZVKBNTALUJINTJ-ZZQNVGRJSA-N
XLogP10.07
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.78
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine?
The IUPAC name of 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine (CID 58121857) is 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine.
What is the SMILES notation for 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine?
The canonical SMILES for 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine is C=C/C=C(\C=C)N(/C=C/C=C(/C)C=C)C1=CC=C(C2=CC=C(N(C3=CCC(C)C=C3)C3C=CC=CC3)CC2)CC1.
What is the InChIKey of 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine?
The InChIKey is ZVKBNTALUJINTJ-ZZQNVGRJSA-N. The full InChI is InChI=1S/C38H44N2/c1-6-13-34(8-3)39(29-12-14-30(4)7-2)35-25-19-32(20-26-35)33-21-27-38(28-22-33)40(36-15-10-9-11-16-36)37-23-17-31(5)18-24-37/h6-15,17,19,21,23-25,27,29,31,36H,1-3,16,18,20,22,26,28H2,4-5H3/b29-12+,30-14-,34-13+.
What are the key properties of 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine?
4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine has a molecular weight of 528.78 g/mol, XLogP of 10.07, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[cyclohexa-2,4-dien-1-yl-(4-methylcyclohexa-1,5-dien-1-yl)amino]cyclohexa-1,3-dien-1-yl]-N-[(3E)-hexa-1,3,5-trien-3-yl]-N-[(1E,3Z)-4-methylhexa-1,3,5-trienyl]cyclohexa-1,3-dien-1-amine is sourced from PubChem (CID 58121857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).