6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C52H28N6O4 — CID 140828596

IUPAC6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4cc5cccnc5c5ncccc45)c(=O)c3cc2c(=O)n1-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C52H28N6O4/c59-49-38-27-40-41(52(62)58(51(40)61)46-23-29-11-9-21-53-47(29)48-37(46)16-10-22-54-48)28-39(38)50(60)57(49)32-25-30(55-42-17-5-1-12-33(42)34-13-2-6-18-43(34)55)24-31(26-32)56-44-19-7-3-14-35(44)36-15-4-8-20-45(36)56/h1-28H
InChIKeyCKHYBVAWVXAUMI-UHFFFAOYSA-N
MW800.83 g/mol
LogP9.18
Rot. Bonds4

About 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 140828596) has the molecular formula C52H28N6O4 and a molecular weight of 800.83 g/mol. Its IUPAC name is 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID140828596
Molecular FormulaC52H28N6O4
Molecular Weight800.83 g/mol
Exact Mass800.22
IUPAC Name6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESO=c1c2cc3c(=O)n(-c4cc5cccnc5c5ncccc45)c(=O)c3cc2c(=O)n1-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C52H28N6O4/c59-49-38-27-40-41(52(62)58(51(40)61)46-23-29-11-9-21-53-47(29)48-37(46)16-10-22-54-48)28-39(38)50(60)57(49)32-25-30(55-42-17-5-1-12-33(42)34-13-2-6-18-43(34)55)24-31(26-32)56-44-19-7-3-14-35(44)36-15-4-8-20-45(36)56/h1-28H
InChIKeyCKHYBVAWVXAUMI-UHFFFAOYSA-N
XLogP9.18
TPSA113.78 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.83
LogP ≤ 59.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone;bis(2-pyridin-2-ylpyridine);ruthenium(2+)
CID 140828595
23-phenyl-6,9,23-triazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1,3,5,7,9,11,13,15,17,19,21,24-dodecaene
CID 140956768
9-iodo-5-quinolin-8-ylphenanthridin-6-one
CID 158402058
23-phenyl-6,23-diazahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaene
CID 140956310
5,11-bis(benzo[h]quinolin-8-yl)indolo[3,2-b]carbazole
CID 118487867
5-[2-(9-isoquinolin-6-ylcarbazol-2-yl)carbazol-9-yl]benzo[h]quinoline
CID 134387042
11,12-di(quinolin-8-yl)indolo[2,3-a]carbazole
CID 58184810
12-(4-carbazol-9-ylphenyl)naphtho[2,1-f]quinoline
CID 89341993
12-(1,10-phenanthrolin-3-yl)-11-phenylindolo[2,3-a]carbazole
CID 118501870
9-[3,5-di(carbazol-9-yl)phenyl]carbazole;molecular hydrogen
CID 160506495
5-phenylselanyl-1,10-phenanthroline
CID 138964900
3-(9-phenylcarbazol-3-yl)-9-(4-quinolin-8-ylphenyl)carbazole
CID 118133191

Frequently Asked Questions

What is the IUPAC name of 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 140828596) is 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is O=c1c2cc3c(=O)n(-c4cc5cccnc5c5ncccc45)c(=O)c3cc2c(=O)n1-c1cc(-n2c3ccccc3c3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is CKHYBVAWVXAUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H28N6O4/c59-49-38-27-40-41(52(62)58(51(40)61)46-23-29-11-9-21-53-47(29)48-37(46)16-10-22-54-48)28-39(38)50(60)57(49)32-25-30(55-42-17-5-1-12-33(42)34-13-2-6-18-43(34)55)24-31(26-32)56-44-19-7-3-14-35(44)36-15-4-8-20-45(36)56/h1-28H.
What are the key properties of 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 800.83 g/mol, XLogP of 9.18, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,5-di(carbazol-9-yl)phenyl]-2-(1,10-phenanthrolin-5-yl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 140828596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).