benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene

C31H26N2O — CID 174435741

IUPACbenzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene
SMILESCCc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3.O=C1N=c2ccc3ccccc3c2=N1
InChIInChI=1S/C20H20.C11H6N2O/c1-2-14-7-5-9-18-17(14)12-13-19-16-8-4-3-6-15(16)10-11-20(18)19;14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h4-5,7-9,12-13H,2-3,6,10-11H2,1H3;1-6H
InChIKeyQFUHRDFQOCXDID-UHFFFAOYSA-N
MW442.56 g/mol
LogP6.66
Rot. Bonds1

About benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene

benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene (PubChem CID 174435741) has the molecular formula C31H26N2O and a molecular weight of 442.56 g/mol. Its IUPAC name is benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene.

Molecular Properties

Compound Namebenzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene
PubChem CID174435741
Molecular FormulaC31H26N2O
Molecular Weight442.56 g/mol
Exact Mass442.20
IUPAC Namebenzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene
SMILESCCc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3.O=C1N=c2ccc3ccccc3c2=N1
InChIInChI=1S/C20H20.C11H6N2O/c1-2-14-7-5-9-18-17(14)12-13-19-16-8-4-3-6-15(16)10-11-20(18)19;14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h4-5,7-9,12-13H,2-3,6,10-11H2,1H3;1-6H
InChIKeyQFUHRDFQOCXDID-UHFFFAOYSA-N
XLogP6.66
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene?
The IUPAC name of benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene (CID 174435741) is benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene.
What is the SMILES notation for benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene?
The canonical SMILES for benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene is CCc1cccc2c3c(ccc12)C1=C(CCC=C1)CC3.O=C1N=c2ccc3ccccc3c2=N1.
What is the InChIKey of benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene?
The InChIKey is QFUHRDFQOCXDID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20.C11H6N2O/c1-2-14-7-5-9-18-17(14)12-13-19-16-8-4-3-6-15(16)10-11-20(18)19;14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h4-5,7-9,12-13H,2-3,6,10-11H2,1H3;1-6H.
What are the key properties of benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene?
benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene has a molecular weight of 442.56 g/mol, XLogP of 6.66, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene is sourced from PubChem (CID 174435741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).