4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione

C62H40N4O2 — CID 163780124

IUPAC4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione
SMILESO=C1c2cccc(-n3c4cc(N5c6ccccc6C6C=CC=CC65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c2C(=O)N1c1cccc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C62H40N4O2/c67-61-50-26-16-32-56(60(50)62(68)66(61)55-31-15-25-43(39-17-3-1-4-18-39)59(55)40-19-5-2-6-20-40)65-57-37-41(63-51-27-11-7-21-44(51)45-22-8-12-28-52(45)63)33-35-48(57)49-36-34-42(38-58(49)65)64-53-29-13-9-23-46(53)47-24-10-14-30-54(47)64/h1-38,44,51H
InChIKeyMNWWOZCYVCYSSH-UHFFFAOYSA-N
MW873.03 g/mol
LogP14.75
Rot. Bonds6

About 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione

4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione (PubChem CID 163780124) has the molecular formula C62H40N4O2 and a molecular weight of 873.03 g/mol. Its IUPAC name is 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione.

Molecular Properties

Compound Name4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione
PubChem CID163780124
Molecular FormulaC62H40N4O2
Molecular Weight873.03 g/mol
Exact Mass872.32
IUPAC Name4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione
SMILESO=C1c2cccc(-n3c4cc(N5c6ccccc6C6C=CC=CC65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c2C(=O)N1c1cccc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C62H40N4O2/c67-61-50-26-16-32-56(60(50)62(68)66(61)55-31-15-25-43(39-17-3-1-4-18-39)59(55)40-19-5-2-6-20-40)65-57-37-41(63-51-27-11-7-21-44(51)45-22-8-12-28-52(45)63)33-35-48(57)49-36-34-42(38-58(49)65)64-53-29-13-9-23-46(53)47-24-10-14-30-54(47)64/h1-38,44,51H
InChIKeyMNWWOZCYVCYSSH-UHFFFAOYSA-N
XLogP14.75
TPSA50.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500873.03
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1-carbazol-9-ylcarbazol-9-yl)-2-(2-phenylphenyl)isoindole-1,3-dione;4-(3-carbazol-9-ylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione;4-[2,7-di(carbazol-9-yl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione;4-[3,6-di(carbazol-9-yl)carbazol-9-yl]-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 158623513
4-(3-carbazol-9-ylcarbazol-9-yl)-2-(2,4,6-triphenylphenyl)isoindole-1,3-dione
CID 134234597
4-[2-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione
CID 134240983
9-[4-(4a,9a-dihydrocarbazol-9-yl)phenyl]carbazole
CID 155323557
9-[6-[3-[8-(4a,9a-dihydrocarbazol-9-yl)dibenzofuran-4-yl]phenyl]dibenzofuran-2-yl]carbazole
CID 163719008
4-[2-(4-methylphenyl)-7-phenylcarbazol-9-yl]-2-(2-phenylphenyl)isoindole-1,3-dione
CID 134234149
5-[9-[1,3-dioxo-2-(2-phenylphenyl)isoindol-4-yl]carbazol-2-yl]benzene-1,3-dicarbonitrile
CID 134240962
2-(2,4-diphenylphenyl)-4-[2-(4-isocyanophenyl)carbazol-9-yl]isoindole-1,3-dione
CID 158329082
4-carbazol-9-yl-2-phenylisoindole-1,3-dione
CID 118972355
2-(2-phenylphenyl)-4-[1-(trifluoromethyl)carbazol-9-yl]isoindole-1,3-dione
CID 134233924
5-[2-(4a,9a-dihydrocarbazol-9-yl)phenyl]-2-(3-carbazol-9-ylphenyl)benzene-1,3-dicarbonitrile
CID 167280974
3-(9-phenyl-4b,8a-dihydrocarbazol-2-yl)-9-(4-phenylphenyl)carbazole;3-(9-phenylcarbazol-2-yl)-9-(3-phenylphenyl)carbazole;9-(3-phenylphenyl)-2-[9-(3-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole;9-(3-phenylphenyl)-3-[9-(4-phenylphenyl)carbazol-2-yl]carbazole;9-(4-phenylphenyl)-2-[9-(4-phenylphenyl)carbazol-3-yl]carbazole
CID 165068663

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione?
The IUPAC name of 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione (CID 163780124) is 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione.
What is the SMILES notation for 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione?
The canonical SMILES for 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione is O=C1c2cccc(-n3c4cc(N5c6ccccc6C6C=CC=CC65)ccc4c4ccc(-n5c6ccccc6c6ccccc65)cc43)c2C(=O)N1c1cccc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione?
The InChIKey is MNWWOZCYVCYSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N4O2/c67-61-50-26-16-32-56(60(50)62(68)66(61)55-31-15-25-43(39-17-3-1-4-18-39)59(55)40-19-5-2-6-20-40)65-57-37-41(63-51-27-11-7-21-44(51)45-22-8-12-28-52(45)63)33-35-48(57)49-36-34-42(38-58(49)65)64-53-29-13-9-23-46(53)47-24-10-14-30-54(47)64/h1-38,44,51H.
What are the key properties of 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione?
4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione has a molecular weight of 873.03 g/mol, XLogP of 14.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4a,9a-dihydrocarbazol-9-yl)-7-carbazol-9-ylcarbazol-9-yl]-2-(2,3-diphenylphenyl)isoindole-1,3-dione is sourced from PubChem (CID 163780124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).