(3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene

C29H20N2 — CID 3407865

IUPAC(3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene
SMILES[N-]=[N+]=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H20N2/c30-31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H
InChIKeySEJXSFJDBRQEJY-UHFFFAOYSA-N
MW396.49 g/mol
LogP6.89
Rot. Bonds4

About (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene

(3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene (PubChem CID 3407865) has the molecular formula C29H20N2 and a molecular weight of 396.49 g/mol. Its IUPAC name is (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene.

Molecular Properties

Compound Name(3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene
PubChem CID3407865
Molecular FormulaC29H20N2
Molecular Weight396.49 g/mol
Exact Mass396.16
IUPAC Name(3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene
SMILES[N-]=[N+]=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1
InChIInChI=1S/C29H20N2/c30-31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H
InChIKeySEJXSFJDBRQEJY-UHFFFAOYSA-N
XLogP6.89
TPSA36.40 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.49
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene?
The IUPAC name of (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene (CID 3407865) is (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene.
What is the SMILES notation for (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene?
The canonical SMILES for (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene is [N-]=[N+]=C1C(c2ccccc2)=C(c2ccccc2)C(c2ccccc2)=C1c1ccccc1.
What is the InChIKey of (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene?
The InChIKey is SEJXSFJDBRQEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20N2/c30-31-29-27(23-17-9-3-10-18-23)25(21-13-5-1-6-14-21)26(22-15-7-2-8-16-22)28(29)24-19-11-4-12-20-24/h1-20H.
What are the key properties of (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene?
(3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene has a molecular weight of 396.49 g/mol, XLogP of 6.89, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diazo-2,4,5-triphenylcyclopenta-1,4-dien-1-yl)benzene is sourced from PubChem (CID 3407865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).