2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one

C41H25N3O2S2 — CID 118531851

IUPAC2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc5cc6c(=O)c7ccccc7oc6cc5n4-c4cc5sccc5s4)c3cc21
InChIInChI=1S/C41H25N3O2S2/c1-41(2)28-12-6-3-9-22(28)25-17-26-23-10-4-7-13-31(23)43(32(26)19-29(25)41)40-42-30-18-27-35(46-34-14-8-5-11-24(34)39(27)45)20-33(30)44(40)38-21-37-36(48-38)15-16-47-37/h3-21H,1-2H3
InChIKeyISEXBBDARSMJTH-UHFFFAOYSA-N
MW655.80 g/mol
LogP10.96
Rot. Bonds2

About 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one

2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one (PubChem CID 118531851) has the molecular formula C41H25N3O2S2 and a molecular weight of 655.80 g/mol. Its IUPAC name is 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one.

Molecular Properties

Compound Name2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one
PubChem CID118531851
Molecular FormulaC41H25N3O2S2
Molecular Weight655.80 g/mol
Exact Mass655.14
IUPAC Name2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one
SMILESCC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc5cc6c(=O)c7ccccc7oc6cc5n4-c4cc5sccc5s4)c3cc21
InChIInChI=1S/C41H25N3O2S2/c1-41(2)28-12-6-3-9-22(28)25-17-26-23-10-4-7-13-31(23)43(32(26)19-29(25)41)40-42-30-18-27-35(46-34-14-8-5-11-24(34)39(27)45)20-33(30)44(40)38-21-37-36(48-38)15-16-47-37/h3-21H,1-2H3
InChIKeyISEXBBDARSMJTH-UHFFFAOYSA-N
XLogP10.96
TPSA52.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.80
LogP ≤ 510.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one?
The IUPAC name of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one (CID 118531851) is 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one.
What is the SMILES notation for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one?
The canonical SMILES for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc5cc6c(=O)c7ccccc7oc6cc5n4-c4cc5sccc5s4)c3cc21.
What is the InChIKey of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one?
The InChIKey is ISEXBBDARSMJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H25N3O2S2/c1-41(2)28-12-6-3-9-22(28)25-17-26-23-10-4-7-13-31(23)43(32(26)19-29(25)41)40-42-30-18-27-35(46-34-14-8-5-11-24(34)39(27)45)20-33(30)44(40)38-21-37-36(48-38)15-16-47-37/h3-21H,1-2H3.
What are the key properties of 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one?
2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one has a molecular weight of 655.80 g/mol, XLogP of 10.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)-3-thieno[3,2-b]thiophen-5-ylchromeno[3,2-f]benzimidazol-10-one is sourced from PubChem (CID 118531851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).