4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione

C46H26N4O2 — CID 161410544

IUPAC4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3c2C(=O)N(c2cc(-c4ccccc4)ccc2-c2ccccc2)C3=O)c([N+]#[C-])c1
InChIInChI=1S/C46H26N4O2/c1-47-33-22-24-34(39(28-33)48-2)32-21-25-41-38(26-32)36-16-9-10-18-40(36)49(41)42-19-11-17-37-44(42)46(52)50(45(37)51)43-27-31(29-12-5-3-6-13-29)20-23-35(43)30-14-7-4-8-15-30/h3-28H
InChIKeyMYEFHBOVGBRJIZ-UHFFFAOYSA-N
MW666.74 g/mol
LogP11.69
Rot. Bonds5

About 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione

4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione (PubChem CID 161410544) has the molecular formula C46H26N4O2 and a molecular weight of 666.74 g/mol. Its IUPAC name is 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione
PubChem CID161410544
Molecular FormulaC46H26N4O2
Molecular Weight666.74 g/mol
Exact Mass666.21
IUPAC Name4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione
SMILES[C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3c2C(=O)N(c2cc(-c4ccccc4)ccc2-c2ccccc2)C3=O)c([N+]#[C-])c1
InChIInChI=1S/C46H26N4O2/c1-47-33-22-24-34(39(28-33)48-2)32-21-25-41-38(26-32)36-16-9-10-18-40(36)49(41)42-19-11-17-37-44(42)46(52)50(45(37)51)43-27-31(29-12-5-3-6-13-29)20-23-35(43)30-14-7-4-8-15-30/h3-28H
InChIKeyMYEFHBOVGBRJIZ-UHFFFAOYSA-N
XLogP11.69
TPSA51.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.74
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione
CID 158329082
4-[1,8-bis(3-isocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione
CID 162446203
2-(2,5-diphenylphenyl)-4-[3-(2,4,6-trimethylphenyl)carbazol-9-yl]isoindole-1,3-dione;ethane
CID 142280707
4-[6-(2-cyano-4-isocyanophenyl)-9-[1,3-dioxo-2-(3-phenylphenyl)isoindol-4-yl]carbazol-3-yl]-3-isocyanobenzonitrile
CID 160533574
4-[1-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione;4-[8-(2,4-diisocyanophenyl)-9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-1-yl]benzene-1,3-dicarbonitrile;2-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 159756357
4-[1-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,4-diphenylphenyl)isoindole-1,3-dione;4-[8-(2,4-diisocyanophenyl)-9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-1-yl]benzene-1,3-dicarbonitrile;2-[9-[2-(2,4-diphenylphenyl)-1,3-dioxoisoindol-4-yl]carbazol-2-yl]-5-isocyanobenzonitrile
CID 158959616
4-[1,8-bis(4-methylphenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione;2-(2,5-diphenylphenyl)-4-[1-(4-methylphenyl)carbazol-9-yl]isoindole-1,3-dione;2-(2,5-diphenylphenyl)-4-[2-(4-methylphenyl)carbazol-9-yl]isoindole-1,3-dione
CID 158655472
4-[1-(4-isocyanophenyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 158897469
2-(2,4-diphenylphenyl)-4-(3-methylcarbazol-9-yl)isoindole-1,3-dione
CID 159839798
4-[1,8-bis(2-methylphenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione;2-(2,5-diphenylphenyl)-4-[1-(2-methylphenyl)carbazol-9-yl]isoindole-1,3-dione;2-(2,5-diphenylphenyl)-4-[2-(2-methylphenyl)carbazol-9-yl]isoindole-1,3-dione
CID 159890371
4-(3,6-diphenylcarbazol-9-yl)-2-[4-[4-(3,6-diphenylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 118972399
2-(2,4-diphenylphenyl)-4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]isoindole-1,3-dione
CID 134235066

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione (CID 161410544) is 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione is [C-]#[N+]c1ccc(-c2ccc3c(c2)c2ccccc2n3-c2cccc3c2C(=O)N(c2cc(-c4ccccc4)ccc2-c2ccccc2)C3=O)c([N+]#[C-])c1.
What is the InChIKey of 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?
The InChIKey is MYEFHBOVGBRJIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O2/c1-47-33-22-24-34(39(28-33)48-2)32-21-25-41-38(26-32)36-16-9-10-18-40(36)49(41)42-19-11-17-37-44(42)46(52)50(45(37)51)43-27-31(29-12-5-3-6-13-29)20-23-35(43)30-14-7-4-8-15-30/h3-28H.
What are the key properties of 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione?
4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione has a molecular weight of 666.74 g/mol, XLogP of 11.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,4-diisocyanophenyl)carbazol-9-yl]-2-(2,5-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 161410544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).