4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione

C42H32N2O2 — CID 134233934

IUPAC4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cccc2c1C(=O)N(c1c(-c3ccccc3)cccc1-c1ccccc1)C2=O
InChIInChI=1S/C42H32N2O2/c1-42(2,3)29-24-25-36-34(26-29)32-18-10-11-22-35(32)43(36)37-23-13-21-33-38(37)41(46)44(40(33)45)39-30(27-14-6-4-7-15-27)19-12-20-31(39)28-16-8-5-9-17-28/h4-26H,1-3H3
InChIKeyUJTLAIIPMLXDLJ-UHFFFAOYSA-N
MW596.73 g/mol
LogP10.22
Rot. Bonds4

About 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione

4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione (PubChem CID 134233934) has the molecular formula C42H32N2O2 and a molecular weight of 596.73 g/mol. Its IUPAC name is 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione
PubChem CID134233934
Molecular FormulaC42H32N2O2
Molecular Weight596.73 g/mol
Exact Mass596.25
IUPAC Name4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione
SMILESCC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cccc2c1C(=O)N(c1c(-c3ccccc3)cccc1-c1ccccc1)C2=O
InChIInChI=1S/C42H32N2O2/c1-42(2,3)29-24-25-36-34(26-29)32-18-10-11-22-35(32)43(36)37-23-13-21-33-38(37)41(46)44(40(33)45)39-30(27-14-6-4-7-15-27)19-12-20-31(39)28-16-8-5-9-17-28/h4-26H,1-3H3
InChIKeyUJTLAIIPMLXDLJ-UHFFFAOYSA-N
XLogP10.22
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 510.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-tert-butylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 142280815
4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
CID 134234813
4-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 134233982
4-(3-carbazol-9-ylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 134234597
2-(2,6-diphenylphenyl)-4-(1-methylcarbazol-9-yl)isoindole-1,3-dione
CID 134234109
4-[2-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
CID 142280758
4-(3,6-ditert-butylcarbazol-9-yl)-2-[3-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]isoindole-1,3-dione
CID 118972370
4-[3,6-bis(2-methylphenyl)carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
CID 134234174
4-carbazol-9-yl-2-[2-(4-carbazol-9-yl-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione;4-carbazol-9-yl-2-[3-(4-carbazol-9-yl-1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione;4-(3,6-ditert-butylcarbazol-9-yl)-2-[2-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]propan-2-yl]isoindole-1,3-dione
CID 159151046
4-(3,6-ditert-butylcarbazol-9-yl)-2-[4-[4-[4-(3,6-ditert-butylcarbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-2-methylphenyl]isoindole-1,3-dione
CID 118972371
2-(2,6-diphenylphenyl)-4-[3,6-di(pyrimidin-5-yl)carbazol-9-yl]isoindole-1,3-dione
CID 134234558
4-[1-(2,4-dimethylphenyl)carbazol-9-yl]-2-(2,6-diphenylphenyl)isoindole-1,3-dione
CID 134234405

Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione (CID 134233934) is 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione is CC(C)(C)c1ccc2c(c1)c1ccccc1n2-c1cccc2c1C(=O)N(c1c(-c3ccccc3)cccc1-c1ccccc1)C2=O.
What is the InChIKey of 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
The InChIKey is UJTLAIIPMLXDLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32N2O2/c1-42(2,3)29-24-25-36-34(26-29)32-18-10-11-22-35(32)43(36)37-23-13-21-33-38(37)41(46)44(40(33)45)39-30(27-14-6-4-7-15-27)19-12-20-31(39)28-16-8-5-9-17-28/h4-26H,1-3H3.
What are the key properties of 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione?
4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione has a molecular weight of 596.73 g/mol, XLogP of 10.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butylcarbazol-9-yl)-2-(2,6-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 134233934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).