1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene

C28H22N6 — CID 72565768

IUPAC1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene
SMILES[N-]=[N+]=NCc1ccc(C(=C(c2ccccc2)c2ccc(CN=[N+]=[N-])cc2)c2ccccc2)cc1
InChIInChI=1S/C28H22N6/c29-33-31-19-21-11-15-25(16-12-21)27(23-7-3-1-4-8-23)28(24-9-5-2-6-10-24)26-17-13-22(14-18-26)20-32-34-30/h1-18H,19-20H2
InChIKeyIXQXFSMBYFNNPN-UHFFFAOYSA-N
MW442.53 g/mol
LogP8.31
Rot. Bonds8

About 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene

1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene (PubChem CID 72565768) has the molecular formula C28H22N6 and a molecular weight of 442.53 g/mol. Its IUPAC name is 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene.

Molecular Properties

Compound Name1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene
PubChem CID72565768
Molecular FormulaC28H22N6
Molecular Weight442.53 g/mol
Exact Mass442.19
IUPAC Name1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene
SMILES[N-]=[N+]=NCc1ccc(C(=C(c2ccccc2)c2ccc(CN=[N+]=[N-])cc2)c2ccccc2)cc1
InChIInChI=1S/C28H22N6/c29-33-31-19-21-11-15-25(16-12-21)27(23-7-3-1-4-8-23)28(24-9-5-2-6-10-24)26-17-13-22(14-18-26)20-32-34-30/h1-18H,19-20H2
InChIKeyIXQXFSMBYFNNPN-UHFFFAOYSA-N
XLogP8.31
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.53
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene?
The IUPAC name of 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene (CID 72565768) is 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene.
What is the SMILES notation for 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene?
The canonical SMILES for 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene is [N-]=[N+]=NCc1ccc(C(=C(c2ccccc2)c2ccc(CN=[N+]=[N-])cc2)c2ccccc2)cc1.
What is the InChIKey of 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene?
The InChIKey is IXQXFSMBYFNNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6/c29-33-31-19-21-11-15-25(16-12-21)27(23-7-3-1-4-8-23)28(24-9-5-2-6-10-24)26-17-13-22(14-18-26)20-32-34-30/h1-18H,19-20H2.
What are the key properties of 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene?
1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene has a molecular weight of 442.53 g/mol, XLogP of 8.31, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-4-[2-[4-(azidomethyl)phenyl]-1,2-diphenylethenyl]benzene is sourced from PubChem (CID 72565768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).