1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one

C44H34N4O — CID 121248103

IUPAC1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one
SMILESCC1(C)c2ccccc2N(c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)c3c2C(=O)n2c-3nc3ccccc32)c2ccccc21
InChIInChI=1S/C44H34N4O/c1-43(2)27-15-5-10-20-32(27)46(33-21-11-6-16-28(33)43)37-25-26-38(40-39(37)41-45-31-19-9-14-24-36(31)48(41)42(40)49)47-34-22-12-7-17-29(34)44(3,4)30-18-8-13-23-35(30)47/h5-26H,1-4H3
InChIKeyOUNPSJNBDKTTOX-UHFFFAOYSA-N
MW634.78 g/mol
LogP10.92
Rot. Bonds2

About 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one

1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one (PubChem CID 121248103) has the molecular formula C44H34N4O and a molecular weight of 634.78 g/mol. Its IUPAC name is 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one.

Molecular Properties

Compound Name1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one
PubChem CID121248103
Molecular FormulaC44H34N4O
Molecular Weight634.78 g/mol
Exact Mass634.27
IUPAC Name1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one
SMILESCC1(C)c2ccccc2N(c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)c3c2C(=O)n2c-3nc3ccccc32)c2ccccc21
InChIInChI=1S/C44H34N4O/c1-43(2)27-15-5-10-20-32(27)46(33-21-11-6-16-28(33)43)37-25-26-38(40-39(37)41-45-31-19-9-14-24-36(31)48(41)42(40)49)47-34-22-12-7-17-29(34)44(3,4)30-18-8-13-23-35(30)47/h5-26H,1-4H3
InChIKeyOUNPSJNBDKTTOX-UHFFFAOYSA-N
XLogP10.92
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.78
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one?
The IUPAC name of 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one (CID 121248103) is 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one.
What is the SMILES notation for 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one?
The canonical SMILES for 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one is CC1(C)c2ccccc2N(c2ccc(N3c4ccccc4C(C)(C)c4ccccc43)c3c2C(=O)n2c-3nc3ccccc32)c2ccccc21.
What is the InChIKey of 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one?
The InChIKey is OUNPSJNBDKTTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N4O/c1-43(2)27-15-5-10-20-32(27)46(33-21-11-6-16-28(33)43)37-25-26-38(40-39(37)41-45-31-19-9-14-24-36(31)48(41)42(40)49)47-34-22-12-7-17-29(34)44(3,4)30-18-8-13-23-35(30)47/h5-26H,1-4H3.
What are the key properties of 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one?
1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one has a molecular weight of 634.78 g/mol, XLogP of 10.92, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(9,9-dimethylacridin-10-yl)isoindolo[2,3-a]benzimidazol-11-one is sourced from PubChem (CID 121248103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).