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

C29H22N2O — CID 174378285

IUPACbenzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene
SMILESC1=CC2=C(CC1)CCc1c2ccc2ccccc12.O=C1N=c2ccc3ccccc3c2=N1
InChIInChI=1S/C18H16.C11H6N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h1,3-5,7-9,11H,2,6,10,12H2;1-6H
InChIKeyAJXFZDLYRFLAPA-UHFFFAOYSA-N
MW414.51 g/mol
LogP6.10
Rot. Bonds

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

benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene (PubChem CID 174378285) has the molecular formula C29H22N2O and a molecular weight of 414.51 g/mol. Its IUPAC name is benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene.

Molecular Properties

Compound Namebenzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene
PubChem CID174378285
Molecular FormulaC29H22N2O
Molecular Weight414.51 g/mol
Exact Mass414.17
IUPAC Namebenzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene
SMILESC1=CC2=C(CC1)CCc1c2ccc2ccccc12.O=C1N=c2ccc3ccccc3c2=N1
InChIInChI=1S/C18H16.C11H6N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h1,3-5,7-9,11H,2,6,10,12H2;1-6H
InChIKeyAJXFZDLYRFLAPA-UHFFFAOYSA-N
XLogP6.10
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

benzo[e]benzimidazol-2-one;7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435741
4,5-dihydro-1,3-oxazole;1,2,11,12-tetrahydrochrysene
CID 174610668
cinnoline;1,2,11,12-tetrahydrochrysene
CID 174316438
1-hydroxynaphthalene-2-carboxylic acid;1,2,11,12-tetrahydrochrysene
CID 174408261
1,7-naphthyridine;1,2,11,12-tetrahydrochrysene;hydrochloride
CID 174712080
1,7-naphthyridine;1,2,11,12-tetrahydrochrysene;dihydrochloride
CID 174697585
1,6-naphthyridine;1,2,11,12-tetrahydrochrysene;hydrochloride
CID 174712744
2-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-1-ol
CID 175438347
7-ethyl-1,2,11,12-tetrahydrochrysene
CID 174435742
1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carboxylic acid
CID 174400538
1,2,11,12-tetrahydrochrysene;5,5,8,8-tetramethylnaphthalene-2-carbaldehyde
CID 174339249
naphthalene-2-carbaldehyde;5,6,7,8-tetrahydrochrysen-3-ol
CID 174707702

Frequently Asked Questions

What is the IUPAC name of benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene?
The IUPAC name of benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene (CID 174378285) is benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene.
What is the SMILES notation for benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene?
The canonical SMILES for benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene is C1=CC2=C(CC1)CCc1c2ccc2ccccc12.O=C1N=c2ccc3ccccc3c2=N1.
What is the InChIKey of benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene?
The InChIKey is AJXFZDLYRFLAPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16.C11H6N2O/c1-3-7-15-13(5-1)9-11-18-16-8-4-2-6-14(16)10-12-17(15)18;14-11-12-9-6-5-7-3-1-2-4-8(7)10(9)13-11/h1,3-5,7-9,11H,2,6,10,12H2;1-6H.
What are the key properties of benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene?
benzo[e]benzimidazol-2-one;1,2,11,12-tetrahydrochrysene has a molecular weight of 414.51 g/mol, XLogP of 6.10, 0 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;1,2,11,12-tetrahydrochrysene is sourced from PubChem (CID 174378285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).