(Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine

C50H39N3 — CID 170026216

IUPAC(Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N\[H])c1cccc(-c2c(-c3ccccc3)ccc(-c3ccccc3)c2-c2cccc(C(/C=C\Cc3ccccc3)=N/[H])c2)c1)c1ccccc1
InChIInChI=1S/C50H39N3/c51-46(29-13-18-36-16-5-1-6-17-36)40-25-14-27-42(34-40)49-44(37-19-7-2-8-20-37)30-31-45(38-21-9-3-10-22-38)50(49)43-28-15-26-41(35-43)48(53)33-32-47(52)39-23-11-4-12-24-39/h1-17,19-35,51-53H,18H2/b29-13-,33-32-,51-46+,52-47-,53-48-
InChIKeyJNFOVGLIRMERDW-QVOAWDTASA-N
MW681.88 g/mol
LogP12.51
Rot. Bonds12

About (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine

(Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine (PubChem CID 170026216) has the molecular formula C50H39N3 and a molecular weight of 681.88 g/mol. Its IUPAC name is (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine.

Molecular Properties

Compound Name(Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine
PubChem CID170026216
Molecular FormulaC50H39N3
Molecular Weight681.88 g/mol
Exact Mass681.31
IUPAC Name(Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine
SMILES[H]/N=C(/C=C\C(=N\[H])c1cccc(-c2c(-c3ccccc3)ccc(-c3ccccc3)c2-c2cccc(C(/C=C\Cc3ccccc3)=N/[H])c2)c1)c1ccccc1
InChIInChI=1S/C50H39N3/c51-46(29-13-18-36-16-5-1-6-17-36)40-25-14-27-42(34-40)49-44(37-19-7-2-8-20-37)30-31-45(38-21-9-3-10-22-38)50(49)43-28-15-26-41(35-43)48(53)33-32-47(52)39-23-11-4-12-24-39/h1-17,19-35,51-53H,18H2/b29-13-,33-32-,51-46+,52-47-,53-48-
InChIKeyJNFOVGLIRMERDW-QVOAWDTASA-N
XLogP12.51
TPSA71.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.88
LogP ≤ 512.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine?
The IUPAC name of (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine (CID 170026216) is (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine.
What is the SMILES notation for (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine?
The canonical SMILES for (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine is [H]/N=C(/C=C\C(=N\[H])c1cccc(-c2c(-c3ccccc3)ccc(-c3ccccc3)c2-c2cccc(C(/C=C\Cc3ccccc3)=N/[H])c2)c1)c1ccccc1.
What is the InChIKey of (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine?
The InChIKey is JNFOVGLIRMERDW-QVOAWDTASA-N. The full InChI is InChI=1S/C50H39N3/c51-46(29-13-18-36-16-5-1-6-17-36)40-25-14-27-42(34-40)49-44(37-19-7-2-8-20-37)30-31-45(38-21-9-3-10-22-38)50(49)43-28-15-26-41(35-43)48(53)33-32-47(52)39-23-11-4-12-24-39/h1-17,19-35,51-53H,18H2/b29-13-,33-32-,51-46+,52-47-,53-48-.
What are the key properties of (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine?
(Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine has a molecular weight of 681.88 g/mol, XLogP of 12.51, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[3-[3,6-diphenyl-2-[3-[(Z)-4-phenylbut-2-enimidoyl]phenyl]phenyl]phenyl]-4-phenylbut-2-ene-1,4-diimine is sourced from PubChem (CID 170026216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).