1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene

C27H21N9 — CID 174786446

IUPAC1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene
SMILES[N-]=[N+]=NCc1c(-c2ccccc2)c(CN=[N+]=[N-])c(-c2ccccc2)c(CN=[N+]=[N-])c1-c1ccccc1
InChIInChI=1S/C27H21N9/c28-34-31-16-22-25(19-10-4-1-5-11-19)23(17-32-35-29)27(21-14-8-3-9-15-21)24(18-33-36-30)26(22)20-12-6-2-7-13-20/h1-15H,16-18H2
InChIKeyQZHZPOMZFYJRLF-UHFFFAOYSA-N
MW471.53 g/mol
LogP9.12
Rot. Bonds9

About 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene

1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene (PubChem CID 174786446) has the molecular formula C27H21N9 and a molecular weight of 471.53 g/mol. Its IUPAC name is 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene.

Molecular Properties

Compound Name1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene
PubChem CID174786446
Molecular FormulaC27H21N9
Molecular Weight471.53 g/mol
Exact Mass471.19
IUPAC Name1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene
SMILES[N-]=[N+]=NCc1c(-c2ccccc2)c(CN=[N+]=[N-])c(-c2ccccc2)c(CN=[N+]=[N-])c1-c1ccccc1
InChIInChI=1S/C27H21N9/c28-34-31-16-22-25(19-10-4-1-5-11-19)23(17-32-35-29)27(21-14-8-3-9-15-21)24(18-33-36-30)26(22)20-12-6-2-7-13-20/h1-15H,16-18H2
InChIKeyQZHZPOMZFYJRLF-UHFFFAOYSA-N
XLogP9.12
TPSA146.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.53
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene?
The IUPAC name of 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene (CID 174786446) is 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene.
What is the SMILES notation for 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene?
The canonical SMILES for 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene is [N-]=[N+]=NCc1c(-c2ccccc2)c(CN=[N+]=[N-])c(-c2ccccc2)c(CN=[N+]=[N-])c1-c1ccccc1.
What is the InChIKey of 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene?
The InChIKey is QZHZPOMZFYJRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N9/c28-34-31-16-22-25(19-10-4-1-5-11-19)23(17-32-35-29)27(21-14-8-3-9-15-21)24(18-33-36-30)26(22)20-12-6-2-7-13-20/h1-15H,16-18H2.
What are the key properties of 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene?
1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene has a molecular weight of 471.53 g/mol, XLogP of 9.12, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris(azidomethyl)-2,4,6-triphenylbenzene is sourced from PubChem (CID 174786446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).