4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

C44H35N3O2 — CID 121248042

IUPAC4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(-n3c4ccccc4c4ccccc43)ccc(-n3c4ccccc4c4ccccc43)c2C1=O
InChIInChI=1S/C44H35N3O2/c1-26(2)28-18-13-19-29(27(3)4)42(28)47-43(48)40-38(45-34-20-9-5-14-30(34)31-15-6-10-21-35(31)45)24-25-39(41(40)44(47)49)46-36-22-11-7-16-32(36)33-17-8-12-23-37(33)46/h5-27H,1-4H3
InChIKeyBWPHYQWGKXVTJA-UHFFFAOYSA-N
MW637.78 g/mol
LogP10.93
Rot. Bonds5

About 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 121248042) has the molecular formula C44H35N3O2 and a molecular weight of 637.78 g/mol. Its IUPAC name is 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
PubChem CID121248042
Molecular FormulaC44H35N3O2
Molecular Weight637.78 g/mol
Exact Mass637.27
IUPAC Name4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2c(-n3c4ccccc4c4ccccc43)ccc(-n3c4ccccc4c4ccccc43)c2C1=O
InChIInChI=1S/C44H35N3O2/c1-26(2)28-18-13-19-29(27(3)4)42(28)47-43(48)40-38(45-34-20-9-5-14-30(34)31-15-6-10-21-35(31)45)24-25-39(41(40)44(47)49)46-36-22-11-7-16-32(36)33-17-8-12-23-37(33)46/h5-27H,1-4H3
InChIKeyBWPHYQWGKXVTJA-UHFFFAOYSA-N
XLogP10.93
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.78
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (CID 121248042) is 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione is CC(C)c1cccc(C(C)C)c1N1C(=O)c2c(-n3c4ccccc4c4ccccc43)ccc(-n3c4ccccc4c4ccccc43)c2C1=O.
What is the InChIKey of 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is BWPHYQWGKXVTJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H35N3O2/c1-26(2)28-18-13-19-29(27(3)4)42(28)47-43(48)40-38(45-34-20-9-5-14-30(34)31-15-6-10-21-35(31)45)24-25-39(41(40)44(47)49)46-36-22-11-7-16-32(36)33-17-8-12-23-37(33)46/h5-27H,1-4H3.
What are the key properties of 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione has a molecular weight of 637.78 g/mol, XLogP of 10.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 121248042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).