[11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate

C26H22N2O4 — CID 67757702

IUPAC[11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESCc1ccc(C)c2c1ncn2CC=C1c2ccccc2COc2ccc(OC(=O)O)cc21
InChIInChI=1S/C26H22N2O4/c1-16-7-8-17(2)25-24(16)27-15-28(25)12-11-21-20-6-4-3-5-18(20)14-31-23-10-9-19(13-22(21)23)32-26(29)30/h3-11,13,15H,12,14H2,1-2H3,(H,29,30)
InChIKeySRKAOFHZEAQQKQ-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.73
Rot. Bonds3

About [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate

[11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate (PubChem CID 67757702) has the molecular formula C26H22N2O4 and a molecular weight of 426.47 g/mol. Its IUPAC name is [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate.

Molecular Properties

Compound Name[11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate
PubChem CID67757702
Molecular FormulaC26H22N2O4
Molecular Weight426.47 g/mol
Exact Mass426.16
IUPAC Name[11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate
SMILESCc1ccc(C)c2c1ncn2CC=C1c2ccccc2COc2ccc(OC(=O)O)cc21
InChIInChI=1S/C26H22N2O4/c1-16-7-8-17(2)25-24(16)27-15-28(25)12-11-21-20-6-4-3-5-18(20)14-31-23-10-9-19(13-22(21)23)32-26(29)30/h3-11,13,15H,12,14H2,1-2H3,(H,29,30)
InChIKeySRKAOFHZEAQQKQ-UHFFFAOYSA-N
XLogP5.73
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The IUPAC name of [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate (CID 67757702) is [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate.
What is the SMILES notation for [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The canonical SMILES for [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate is Cc1ccc(C)c2c1ncn2CC=C1c2ccccc2COc2ccc(OC(=O)O)cc21.
What is the InChIKey of [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
The InChIKey is SRKAOFHZEAQQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4/c1-16-7-8-17(2)25-24(16)27-15-28(25)12-11-21-20-6-4-3-5-18(20)14-31-23-10-9-19(13-22(21)23)32-26(29)30/h3-11,13,15H,12,14H2,1-2H3,(H,29,30).
What are the key properties of [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate?
[11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate has a molecular weight of 426.47 g/mol, XLogP of 5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate is sourced from PubChem (CID 67757702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).