1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene

C16H14N12 — CID 90043979

IUPAC1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene
SMILES[N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c2)c1
InChIInChI=1S/C16H14N12/c17-25-21-7-11-1-12(8-22-26-18)4-15(3-11)16-5-13(9-23-27-19)2-14(6-16)10-24-28-20/h1-6H,7-10H2
InChIKeyMWHLGWPGFJDLBU-UHFFFAOYSA-N
MW374.37 g/mol
LogP6.59
Rot. Bonds9

About 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene

1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene (PubChem CID 90043979) has the molecular formula C16H14N12 and a molecular weight of 374.37 g/mol. Its IUPAC name is 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene.

Molecular Properties

Compound Name1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene
PubChem CID90043979
Molecular FormulaC16H14N12
Molecular Weight374.37 g/mol
Exact Mass374.15
IUPAC Name1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene
SMILES[N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c2)c1
InChIInChI=1S/C16H14N12/c17-25-21-7-11-1-12(8-22-26-18)4-15(3-11)16-5-13(9-23-27-19)2-14(6-16)10-24-28-20/h1-6H,7-10H2
InChIKeyMWHLGWPGFJDLBU-UHFFFAOYSA-N
XLogP6.59
TPSA195.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.37
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene?
The IUPAC name of 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene (CID 90043979) is 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene.
What is the SMILES notation for 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene?
The canonical SMILES for 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene is [N-]=[N+]=NCc1cc(CN=[N+]=[N-])cc(-c2cc(CN=[N+]=[N-])cc(CN=[N+]=[N-])c2)c1.
What is the InChIKey of 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene?
The InChIKey is MWHLGWPGFJDLBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N12/c17-25-21-7-11-1-12(8-22-26-18)4-15(3-11)16-5-13(9-23-27-19)2-14(6-16)10-24-28-20/h1-6H,7-10H2.
What are the key properties of 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene?
1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene has a molecular weight of 374.37 g/mol, XLogP of 6.59, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(azidomethyl)-5-[3,5-bis(azidomethyl)phenyl]benzene is sourced from PubChem (CID 90043979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).