2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione

C60H41N5O2 — CID 131981493

IUPAC2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6c(-c7ccc8[nH]c9ccccc9c8c7)cccc65)ccc43)cc2C1=O
InChIInChI=1S/C60H41N5O2/c1-2-3-31-62-59(66)44-27-24-37(35-49(44)60(62)67)64-55-29-25-38(63-52-19-9-5-14-42(52)43-15-6-10-20-53(43)63)33-47(55)48-34-39(26-30-56(48)64)65-54-21-11-7-16-45(54)58-40(17-12-22-57(58)65)36-23-28-51-46(32-36)41-13-4-8-18-50(41)61-51/h4-30,32-35,61H,2-3,31H2,1H3
InChIKeyJQCBXWGREQPHLZ-UHFFFAOYSA-N
MW864.02 g/mol
LogP14.68
Rot. Bonds7

About 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione

2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione (PubChem CID 131981493) has the molecular formula C60H41N5O2 and a molecular weight of 864.02 g/mol. Its IUPAC name is 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione
PubChem CID131981493
Molecular FormulaC60H41N5O2
Molecular Weight864.02 g/mol
Exact Mass863.33
IUPAC Name2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione
SMILESCCCCN1C(=O)c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6c(-c7ccc8[nH]c9ccccc9c8c7)cccc65)ccc43)cc2C1=O
InChIInChI=1S/C60H41N5O2/c1-2-3-31-62-59(66)44-27-24-37(35-49(44)60(62)67)64-55-29-25-38(63-52-19-9-5-14-42(52)43-15-6-10-20-53(43)63)33-47(55)48-34-39(26-30-56(48)64)65-54-21-11-7-16-45(54)58-40(17-12-22-57(58)65)36-23-28-51-46(32-36)41-13-4-8-18-50(41)61-51/h4-30,32-35,61H,2-3,31H2,1H3
InChIKeyJQCBXWGREQPHLZ-UHFFFAOYSA-N
XLogP14.68
TPSA67.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.02
LogP ≤ 514.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione?
The IUPAC name of 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione (CID 131981493) is 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione?
The canonical SMILES for 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione is CCCCN1C(=O)c2ccc(-n3c4ccc(-n5c6ccccc6c6ccccc65)cc4c4cc(-n5c6ccccc6c6c(-c7ccc8[nH]c9ccccc9c8c7)cccc65)ccc43)cc2C1=O.
What is the InChIKey of 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione?
The InChIKey is JQCBXWGREQPHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N5O2/c1-2-3-31-62-59(66)44-27-24-37(35-49(44)60(62)67)64-55-29-25-38(63-52-19-9-5-14-42(52)43-15-6-10-20-53(43)63)33-47(55)48-34-39(26-30-56(48)64)65-54-21-11-7-16-45(54)58-40(17-12-22-57(58)65)36-23-28-51-46(32-36)41-13-4-8-18-50(41)61-51/h4-30,32-35,61H,2-3,31H2,1H3.
What are the key properties of 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione?
2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione has a molecular weight of 864.02 g/mol, XLogP of 14.68, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-5-[3-carbazol-9-yl-6-[4-(9H-carbazol-3-yl)carbazol-9-yl]carbazol-9-yl]isoindole-1,3-dione is sourced from PubChem (CID 131981493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).