1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene

C30H20N2O2 — CID 19885393

IUPAC1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
SMILESO=C=Nc1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(N=C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H20N2O2/c33-21-31-29-17-9-25(10-18-29)3-1-23-5-13-27(14-6-23)28-15-7-24(8-16-28)2-4-26-11-19-30(20-12-26)32-22-34/h1-20H/b3-1+,4-2+
InChIKeyXHRACWDAHBRORO-ZPUQHVIOSA-N
MW440.50 g/mol
LogP7.63
Rot. Bonds7

About 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene

1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene (PubChem CID 19885393) has the molecular formula C30H20N2O2 and a molecular weight of 440.50 g/mol. Its IUPAC name is 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene.

Molecular Properties

Compound Name1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
PubChem CID19885393
Molecular FormulaC30H20N2O2
Molecular Weight440.50 g/mol
Exact Mass440.15
IUPAC Name1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene
SMILESO=C=Nc1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(N=C=O)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H20N2O2/c33-21-31-29-17-9-25(10-18-29)3-1-23-5-13-27(14-6-23)28-15-7-24(8-16-28)2-4-26-11-19-30(20-12-26)32-22-34/h1-20H/b3-1+,4-2+
InChIKeyXHRACWDAHBRORO-ZPUQHVIOSA-N
XLogP7.63
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.50
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene?
The IUPAC name of 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene (CID 19885393) is 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene.
What is the SMILES notation for 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene?
The canonical SMILES for 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene is O=C=Nc1ccc(/C=C/c2ccc(-c3ccc(/C=C/c4ccc(N=C=O)cc4)cc3)cc2)cc1.
What is the InChIKey of 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene?
The InChIKey is XHRACWDAHBRORO-ZPUQHVIOSA-N. The full InChI is InChI=1S/C30H20N2O2/c33-21-31-29-17-9-25(10-18-29)3-1-23-5-13-27(14-6-23)28-15-7-24(8-16-28)2-4-26-11-19-30(20-12-26)32-22-34/h1-20H/b3-1+,4-2+.
What are the key properties of 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene?
1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene has a molecular weight of 440.50 g/mol, XLogP of 7.63, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[(E)-2-[4-[4-[(E)-2-(4-isocyanatophenyl)ethenyl]phenyl]phenyl]ethenyl]benzene is sourced from PubChem (CID 19885393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).