4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine

C47H56N4 — CID 20761133

IUPAC4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine
SMILESCCN(CC)c1ccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccc(N(CC)CC)cc4N(CC)CC)cc3)cc2)cc1
InChIInChI=1S/C47H56N4/c1-8-48(9-2)42-29-19-38(20-30-42)16-17-39-21-31-44(32-22-39)51(43-27-14-37(7)15-28-43)45-33-23-40(24-34-45)18-25-41-26-35-46(49(10-3)11-4)36-47(41)50(12-5)13-6/h14-36H,8-13H2,1-7H3/b17-16+,25-18+
InChIKeyRMZORLPLSHVPAO-LKXRSCLBSA-N
MW676.99 g/mol
LogP12.34
Rot. Bonds16

About 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine

4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine (PubChem CID 20761133) has the molecular formula C47H56N4 and a molecular weight of 676.99 g/mol. Its IUPAC name is 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine
PubChem CID20761133
Molecular FormulaC47H56N4
Molecular Weight676.99 g/mol
Exact Mass676.45
IUPAC Name4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine
SMILESCCN(CC)c1ccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccc(N(CC)CC)cc4N(CC)CC)cc3)cc2)cc1
InChIInChI=1S/C47H56N4/c1-8-48(9-2)42-29-19-38(20-30-42)16-17-39-21-31-44(32-22-39)51(43-27-14-37(7)15-28-43)45-33-23-40(24-34-45)18-25-41-26-35-46(49(10-3)11-4)36-47(41)50(12-5)13-6/h14-36H,8-13H2,1-7H3/b17-16+,25-18+
InChIKeyRMZORLPLSHVPAO-LKXRSCLBSA-N
XLogP12.34
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.99
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine?
The IUPAC name of 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine (CID 20761133) is 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine.
What is the SMILES notation for 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine?
The canonical SMILES for 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine is CCN(CC)c1ccc(/C=C/c2ccc(N(c3ccc(C)cc3)c3ccc(/C=C/c4ccc(N(CC)CC)cc4N(CC)CC)cc3)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine?
The InChIKey is RMZORLPLSHVPAO-LKXRSCLBSA-N. The full InChI is InChI=1S/C47H56N4/c1-8-48(9-2)42-29-19-38(20-30-42)16-17-39-21-31-44(32-22-39)51(43-27-14-37(7)15-28-43)45-33-23-40(24-34-45)18-25-41-26-35-46(49(10-3)11-4)36-47(41)50(12-5)13-6/h14-36H,8-13H2,1-7H3/b17-16+,25-18+.
What are the key properties of 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine?
4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine has a molecular weight of 676.99 g/mol, XLogP of 12.34, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-(N-[4-[(E)-2-[4-(diethylamino)phenyl]ethenyl]phenyl]-4-methylanilino)phenyl]ethenyl]-1-N,1-N,3-N,3-N-tetraethylbenzene-1,3-diamine is sourced from PubChem (CID 20761133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).