benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium

C122H95N2O2S2Y- — CID 157394767

IUPACbenzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium
SMILESC1=Cc2c(ccc3ccccc23)C1.[Y].[c-]1ccc2ccccc2c1.c1ccc2c(c1)ccc1[nH]ccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1occc12.c1ccc2c(c1)ccc1sccc12.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)NCC3.c1ccc2c3c(ccc2c1)OCC3.c1ccc2c3c(ccc2c1)SCC3
InChIInChI=1S/C14H10.C13H12.C13H10.C12H11N.C12H9N.C12H10O.C12H8O.C12H10S.C12H8S.C10H7.Y/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;6*1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-2-6-10-8-4-3-7-9(10)5-1;/h1-10H;1-2,4,6,8-9H,3,5,7H2;1-4,6-9H,5H2;1-6,13H,7-8H2;1-8,13H;1-6H,7-8H2;1-8H;1-6H,7-8H2;1-8H;1-3,5-8H;/q;;;;;;;;;-1;
InChIKeyFVMDRIMKUDRCNY-UHFFFAOYSA-N
MW1774.15 g/mol
LogP33.40
Rot. Bonds

About benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium

benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium (PubChem CID 157394767) has the molecular formula C122H95N2O2S2Y- and a molecular weight of 1774.15 g/mol. Its IUPAC name is benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium.

Molecular Properties

Compound Namebenzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium
PubChem CID157394767
Molecular FormulaC122H95N2O2S2Y-
Molecular Weight1774.15 g/mol
Exact Mass1772.59
IUPAC Namebenzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium
SMILESC1=Cc2c(ccc3ccccc23)C1.[Y].[c-]1ccc2ccccc2c1.c1ccc2c(c1)ccc1[nH]ccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1occc12.c1ccc2c(c1)ccc1sccc12.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)NCC3.c1ccc2c3c(ccc2c1)OCC3.c1ccc2c3c(ccc2c1)SCC3
InChIInChI=1S/C14H10.C13H12.C13H10.C12H11N.C12H9N.C12H10O.C12H8O.C12H10S.C12H8S.C10H7.Y/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;6*1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-2-6-10-8-4-3-7-9(10)5-1;/h1-10H;1-2,4,6,8-9H,3,5,7H2;1-4,6-9H,5H2;1-6,13H,7-8H2;1-8,13H;1-6H,7-8H2;1-8H;1-6H,7-8H2;1-8H;1-3,5-8H;/q;;;;;;;;;-1;
InChIKeyFVMDRIMKUDRCNY-UHFFFAOYSA-N
XLogP33.40
TPSA50.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms129
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001774.15
LogP ≤ 533.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium with MolForge

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Related Compounds

cumene;5-fluoro-3-methyl-2-propan-2-yl-1H-indole;1-fluoro-3-(2-methylpropyl)benzene;1-fluoro-3-propan-2-ylbenzene;5-fluoro-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-yl-1-benzofuran;3-methyl-2-propan-2-yl-1-benzothiophene;3-methyl-2-propan-2-ylfuran;3-methyl-2-propan-2-yl-1H-indole;3-methyl-2-propan-2-ylthiophene;3-methyl-2-propan-2-yl-5-(trifluoromethyl)-1H-indole;2-methylpropylbenzene;3-(2-methylpropyl)phenol;1-(2-methylpropyl)-3-(trifluoromethyl)benzene;2-propan-2-yl-1-benzofuran;2-propan-2-yl-1-benzothiophene;2-propan-2-ylfuran;2-propan-2-yl-1H-indole;3-propan-2-ylphenol;2-propan-2-yl-3-(2-pyridin-4-ylethyl)-1H-indole;2-propan-2-ylthiophene;1-propan-2-yl-3-(trifluoromethyl)benzene
CID 158835435
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;3-butan-2-yldibenzofuran;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 159247742
4-tert-butyl-1,3-benzodioxole;4-tert-butyl-1-benzofuran;5-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;7-tert-butyl-1-benzofuran;7-tert-butyl-2,3-dihydro-1-benzofuran;7-tert-butyl-5-fluoro-1-benzofuran;7-tert-butyl-1H-indole;2-tert-butyl-5-methylfuran;2-tert-butyl-1-methylindole;3-tert-butyl-1-methylindole;4-tert-butyl-1-methylindole;5-tert-butyl-1-methylindole;7-tert-butyl-1-methylindole;2-tert-butyl-5-(trifluoromethyl)furan;4-tert-butyl-2-(trifluoromethyl)thiophene
CID 159644134
2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;trihydrochloride
CID 160348180
2-Tert-butyl-1-benzofuran;3-tert-butyl-1-benzofuran;6-tert-butyl-1-benzofuran;2-tert-butyl-1-benzothiophene;3-tert-butyl-1-benzothiophene;5-tert-butyl-1-benzothiophene;6-tert-butyl-1-benzothiophene;2-tert-butylfuran;3-tert-butylfuran;4-tert-butyl-1-methoxy-2-methylbenzene;3-tert-butylpyridine;4-tert-butylpyridine;6-tert-butyl-1,2,3,4-tetrahydronaphthalene;2-tert-butylthiophene;3-tert-butylthiophene;1-tert-butyl-4-(trifluoromethoxy)benzene
CID 160821444
1,3-benzodioxol-4-ylmethanamine;1-benzofuran-5-ylmethanamine;1-benzothiophen-5-ylmethanamine;2,3-dihydro-1-benzofuran-5-ylmethanamine;2,3-dihydro-1H-inden-5-ylmethanamine;(2,3-dimethylphenyl)methanamine;(2,6-dimethylphenyl)methanamine;(3,4-dimethylphenyl)methanamine;1H-indol-4-ylmethanamine;1H-indol-5-ylmethanamine;(2-methoxy-6-methylphenyl)methanamine;(3-methoxy-5-methylphenyl)methanamine;(4-methylsulfonylphenyl)methanamine;[2-methyl-3-(trifluoromethyl)phenyl]methanamine;[4-methyl-3-(trifluoromethyl)phenyl]methanamine;naphthalen-2-ylmethanamine
CID 161881455
2,2-dimethylbutane;1,4-dimethylcyclohexane;1-ethyl-3,5-difluorobenzene;3-ethyl-1H-indole;2-ethylnaphthalene;3-ethylthiophene;2-methoxy-5-methylphenol;1-methoxypropane;2-methyl-1-benzofuran;1-methyl-4-methylsulfanylbenzene;3-methyloxolane;1-methyl-4-(trifluoromethyl)benzene
CID 161883381
7-[3-(2-aminoethyl)-1H-indol-5-yl]-3-hydroxynaphthalene-2-carboxylic acid;6-[3-(2-aminoethyl)-1H-indol-5-yl]naphthalen-2-ol;[4-[3-(2-aminoethyl)-1H-indol-5-yl]phenyl]-phenylmethanone;2-[5-(1-benzothiophen-2-yl)-1H-indol-3-yl]ethanamine;2-(5-dibenzofuran-4-yl-1H-indol-3-yl)ethanamine;2-[5-(4-methylnaphthalen-1-yl)-1H-indol-3-yl]ethanamine;2-(5-thiophen-2-yl-1H-indol-3-yl)ethanamine;2-[5-[3-(trifluoromethyl)phenyl]-1H-indol-3-yl]ethanamine;pentahydrochloride
CID 173262221
9-Phenyl-3-(2-pyridin-2-ylphenyl)-6-[8-[2-[8-(2-pyridin-2-ylphenyl)dibenzofuran-2-yl]dibenzothiophen-4-yl]dibenzofuran-2-yl]carbazole
CID 58059180
1-benzofuran;1,3-benzothiazole;1-benzothiophene;1H-indole;2H-isoindole
CID 69494068
3-Dibenzothiophen-2-yl-9-[3-[8-(3-pyridin-2-ylphenyl)dibenzofuran-2-yl]phenyl]carbazole
CID 71278025
4,34-Bis(1-benzothiophen-3-yl)-8,30-diphenyl-19-oxa-8,30-diazanonacyclo[18.15.0.02,18.05,17.07,15.09,14.021,33.023,31.024,29]pentatriaconta-1(35),2,4,6,9,11,13,15,17,20,22,24,26,28,31,33-hexadecaene
CID 89958514

Frequently Asked Questions

What is the IUPAC name of benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium?
The IUPAC name of benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium (CID 157394767) is benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium.
What is the SMILES notation for benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium?
The canonical SMILES for benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium is C1=Cc2c(ccc3ccccc23)C1.[Y].[c-]1ccc2ccccc2c1.c1ccc2c(c1)ccc1[nH]ccc12.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)ccc1occc12.c1ccc2c(c1)ccc1sccc12.c1ccc2c3c(ccc2c1)CCC3.c1ccc2c3c(ccc2c1)NCC3.c1ccc2c3c(ccc2c1)OCC3.c1ccc2c3c(ccc2c1)SCC3.
What is the InChIKey of benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium?
The InChIKey is FVMDRIMKUDRCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10.C13H12.C13H10.C12H11N.C12H9N.C12H10O.C12H8O.C12H10S.C12H8S.C10H7.Y/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;6*1-2-4-10-9(3-1)5-6-12-11(10)7-8-13-12;1-2-6-10-8-4-3-7-9(10)5-1;/h1-10H;1-2,4,6,8-9H,3,5,7H2;1-4,6-9H,5H2;1-6,13H,7-8H2;1-8,13H;1-6H,7-8H2;1-8H;1-6H,7-8H2;1-8H;1-3,5-8H;/q;;;;;;;;;-1;.
What are the key properties of benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium?
benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium has a molecular weight of 1774.15 g/mol, XLogP of 33.40, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;1,2-dihydrobenzo[e][1]benzofuran;1,2-dihydrobenzo[e][1]benzothiole;2,3-dihydro-1H-benzo[e]indole;2,3-dihydro-1H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;phenanthrene;yttrium is sourced from PubChem (CID 157394767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).