(1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene

C28H20N6 — CID 134975245

IUPAC(1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene
SMILES[N-]=[N+]=NC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C28H20N6/c29-33-31-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(27,32-34-30)24-19-11-4-12-20-24/h1-20H
InChIKeyRTQDLTNANXWIQY-UHFFFAOYSA-N
MW440.51 g/mol
LogP8.02
Rot. Bonds6

About (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene

(1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene (PubChem CID 134975245) has the molecular formula C28H20N6 and a molecular weight of 440.51 g/mol. Its IUPAC name is (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene.

Molecular Properties

Compound Name(1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene
PubChem CID134975245
Molecular FormulaC28H20N6
Molecular Weight440.51 g/mol
Exact Mass440.17
IUPAC Name(1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene
SMILES[N-]=[N+]=NC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C28H20N6/c29-33-31-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(27,32-34-30)24-19-11-4-12-20-24/h1-20H
InChIKeyRTQDLTNANXWIQY-UHFFFAOYSA-N
XLogP8.02
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.51
LogP ≤ 58.02
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 (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene?
The IUPAC name of (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene (CID 134975245) is (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene.
What is the SMILES notation for (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene?
The canonical SMILES for (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene is [N-]=[N+]=NC1(c2ccccc2)C(c2ccccc2)=C(c2ccccc2)C1(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene?
The InChIKey is RTQDLTNANXWIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6/c29-33-31-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(27,32-34-30)24-19-11-4-12-20-24/h1-20H.
What are the key properties of (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene?
(1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene has a molecular weight of 440.51 g/mol, XLogP of 8.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,4-diazido-2,3,4-triphenylcyclobut-2-en-1-yl)benzene is sourced from PubChem (CID 134975245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).