1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium

C40H33ClN3+ — CID 175399655

IUPAC1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium
SMILESC=Cc1ccc(C(c2ccccc2)(c2ccc(Cl)cc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.N=[N+]=N
InChIInChI=1S/C40H31Cl.H2N3/c1-2-31-23-25-36(26-24-31)40(35-21-13-6-14-22-35,37-27-29-38(41)30-28-37)39(32-15-7-3-8-16-32,33-17-9-4-10-18-33)34-19-11-5-12-20-34;1-3-2/h2-30H,1H2;1-2H/q;+1
InChIKeyQKUVNDISRJFWOB-UHFFFAOYSA-N
MW591.18 g/mol
LogP10.47
Rot. Bonds8

About 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium

1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium (PubChem CID 175399655) has the molecular formula C40H33ClN3+ and a molecular weight of 591.18 g/mol. Its IUPAC name is 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium.

Molecular Properties

Compound Name1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium
PubChem CID175399655
Molecular FormulaC40H33ClN3+
Molecular Weight591.18 g/mol
Exact Mass590.24
IUPAC Name1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium
SMILESC=Cc1ccc(C(c2ccccc2)(c2ccc(Cl)cc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.N=[N+]=N
InChIInChI=1S/C40H31Cl.H2N3/c1-2-31-23-25-36(26-24-31)40(35-21-13-6-14-22-35,37-27-29-38(41)30-28-37)39(32-15-7-3-8-16-32,33-17-9-4-10-18-33)34-19-11-5-12-20-34;1-3-2/h2-30H,1H2;1-2H/q;+1
InChIKeyQKUVNDISRJFWOB-UHFFFAOYSA-N
XLogP10.47
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.18
LogP ≤ 510.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium?
The IUPAC name of 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium (CID 175399655) is 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium.
What is the SMILES notation for 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium?
The canonical SMILES for 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium is C=Cc1ccc(C(c2ccccc2)(c2ccc(Cl)cc2)C(c2ccccc2)(c2ccccc2)c2ccccc2)cc1.N=[N+]=N.
What is the InChIKey of 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium?
The InChIKey is QKUVNDISRJFWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31Cl.H2N3/c1-2-31-23-25-36(26-24-31)40(35-21-13-6-14-22-35,37-27-29-38(41)30-28-37)39(32-15-7-3-8-16-32,33-17-9-4-10-18-33)34-19-11-5-12-20-34;1-3-2/h2-30H,1H2;1-2H/q;+1.
What are the key properties of 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium?
1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium has a molecular weight of 591.18 g/mol, XLogP of 10.47, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[1-(4-ethenylphenyl)-1,2,2,2-tetraphenylethyl]benzene;diiminoazanium is sourced from PubChem (CID 175399655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).