bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate

C46H38N4O7 — CID 139194059

IUPACbis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate
SMILESCc1c(NC(=O)c2ccccc2)c2c(c3c4ccccc4n(C)c13)C(=O)OC2.Cc1c(NC(=O)c2ccccc2)c2c(c3c4ccccc4n(C)c13)C(=O)OC2.O
InChIInChI=1S/2C23H18N2O3.H2O/c2*1-13-20(24-22(26)14-8-4-3-5-9-14)16-12-28-23(27)19(16)18-15-10-6-7-11-17(15)25(2)21(13)18;/h2*3-11H,12H2,1-2H3,(H,24,26);1H2
InChIKeyZPWJMOZXSJWDJW-UHFFFAOYSA-N
MW758.83 g/mol
LogP8.30
Rot. Bonds4

About bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate

bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate (PubChem CID 139194059) has the molecular formula C46H38N4O7 and a molecular weight of 758.83 g/mol. Its IUPAC name is bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate.

Molecular Properties

Compound Namebis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate
PubChem CID139194059
Molecular FormulaC46H38N4O7
Molecular Weight758.83 g/mol
Exact Mass758.27
IUPAC Namebis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate
SMILESCc1c(NC(=O)c2ccccc2)c2c(c3c4ccccc4n(C)c13)C(=O)OC2.Cc1c(NC(=O)c2ccccc2)c2c(c3c4ccccc4n(C)c13)C(=O)OC2.O
InChIInChI=1S/2C23H18N2O3.H2O/c2*1-13-20(24-22(26)14-8-4-3-5-9-14)16-12-28-23(27)19(16)18-15-10-6-7-11-17(15)25(2)21(13)18;/h2*3-11H,12H2,1-2H3,(H,24,26);1H2
InChIKeyZPWJMOZXSJWDJW-UHFFFAOYSA-N
XLogP8.30
TPSA152.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.83
LogP ≤ 58.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate?
The IUPAC name of bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate (CID 139194059) is bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate.
What is the SMILES notation for bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate?
The canonical SMILES for bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate is Cc1c(NC(=O)c2ccccc2)c2c(c3c4ccccc4n(C)c13)C(=O)OC2.Cc1c(NC(=O)c2ccccc2)c2c(c3c4ccccc4n(C)c13)C(=O)OC2.O.
What is the InChIKey of bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate?
The InChIKey is ZPWJMOZXSJWDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H18N2O3.H2O/c2*1-13-20(24-22(26)14-8-4-3-5-9-14)16-12-28-23(27)19(16)18-15-10-6-7-11-17(15)25(2)21(13)18;/h2*3-11H,12H2,1-2H3,(H,24,26);1H2.
What are the key properties of bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate?
bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate has a molecular weight of 758.83 g/mol, XLogP of 8.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(N-(5,6-dimethyl-1-oxo-3H-furo[3,4-c]carbazol-4-yl)benzamide);hydrate is sourced from PubChem (CID 139194059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).