5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

C44H35N3O2 — CID 121247998

IUPAC5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)cc2C1=O
InChIInChI=1S/C44H35N3O2/c1-26(2)28-18-13-19-29(27(3)4)42(28)47-43(48)34-24-40(45-36-20-9-5-14-30(36)31-15-6-10-21-37(31)45)41(25-35(34)44(47)49)46-38-22-11-7-16-32(38)33-17-8-12-23-39(33)46/h5-27H,1-4H3
InChIKeyOLOXOBABZHFPCV-UHFFFAOYSA-N
MW637.78 g/mol
LogP10.93
Rot. Bonds5

About 5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione

5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (PubChem CID 121247998) has the molecular formula C44H35N3O2 and a molecular weight of 637.78 g/mol. Its IUPAC name is 5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
PubChem CID121247998
Molecular FormulaC44H35N3O2
Molecular Weight637.78 g/mol
Exact Mass637.27
IUPAC Name5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
SMILESCC(C)c1cccc(C(C)C)c1N1C(=O)c2cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)cc2C1=O
InChIInChI=1S/C44H35N3O2/c1-26(2)28-18-13-19-29(27(3)4)42(28)47-43(48)34-24-40(45-36-20-9-5-14-30(36)31-15-6-10-21-37(31)45)41(25-35(34)44(47)49)46-38-22-11-7-16-32(38)33-17-8-12-23-39(33)46/h5-27H,1-4H3
InChIKeyOLOXOBABZHFPCV-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'}

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Related Compounds

4,7-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione
CID 121248042
2-[2,6-di(propan-2-yl)phenyl]-5-fluoroisoindole-1,3-dione
CID 14071293
16-[2,6-di(propan-2-yl)phenyl]-5-[16-[2,6-di(propan-2-yl)phenyl]-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaen-5-yl]-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-15,17-dione
CID 102307160
7-[2,6-di(propan-2-yl)phenyl]-2-[7-[2,6-di(propan-2-yl)phenyl]-6,8-dioxo-[1,3]benzodithiolo[6,5-f]isoindol-2-ylidene]-[1,3]benzodithiolo[6,5-f]isoindole-6,8-dione
CID 132511783
2-[2,6-di(propan-2-yl)phenyl]-5-phenothiazin-10-ylisoindole-1,3-dione
CID 121248016
5-(9,9-diphenylacridin-10-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-5-(10-ethylphenazin-5-yl)isoindole-1,3-dione;2-[2,6-di(propan-2-yl)phenyl]-5-(9-oxoacridin-10-yl)isoindole-1,3-dione
CID 161497521
CID 172510862
CID 172510862
24,51-bis[2,6-di(propan-2-yl)phenyl]-24,51-diazapentadecacyclo[45.7.1.12,6.15,9.110,14.113,17.118,22.120,28.129,33.132,36.137,41.140,44.145,49.021,26.048,53]hexahexaconta-1(55),2(66),3,5,7,9(65),10(64),11,13,15,17(63),18,20(61),21(26),22(62),27,29(60),30,32,34,36(59),37(58),38,40,42,44(57),45(56),46,48,53-triacontaene-23,25,50,52-tetrone
CID 102097921
5,6-di(carbazol-9-yl)-2-[4-[4-[5,6-di(carbazol-9-yl)-1,3-dioxoisoindol-2-yl]-3-methylphenyl]-2-methylphenyl]isoindole-1,3-dione;5,6-di(carbazol-9-yl)-2-[4-[4-[5,6-di(carbazol-9-yl)-1,3-dioxoisoindol-2-yl]phenyl]phenyl]isoindole-1,3-dione
CID 161039264
11,14-dichloro-7,18-bis[2,6-di(propan-2-yl)phenyl]-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 101491453
5-(4a,9a-dihydrocarbazol-9-yl)-4,6,7,8,9-penta(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]benzo[de]isoquinoline-1,3-dione
CID 163411067
2-[2,6-di(propan-2-yl)phenyl]-5-hydroxy-6-nitroisoindole-1,3-dione
CID 147043268

Frequently Asked Questions

What is the IUPAC name of 5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The IUPAC name of 5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione (CID 121247998) is 5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5,6-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)c2cc(-n3c4ccccc4c4ccccc43)c(-n3c4ccccc4c4ccccc43)cc2C1=O.
What is the InChIKey of 5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
The InChIKey is OLOXOBABZHFPCV-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)34-24-40(45-36-20-9-5-14-30(36)31-15-6-10-21-37(31)45)41(25-35(34)44(47)49)46-38-22-11-7-16-32(38)33-17-8-12-23-39(33)46/h5-27H,1-4H3.
What are the key properties of 5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione?
5,6-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 5,6-di(carbazol-9-yl)-2-[2,6-di(propan-2-yl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 121247998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).