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

C59H42NOSY- — CID 157055690

IUPACbenzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium
SMILESC1=Cc2c(ccc3ccccc23)C1.[Y].[c-]1ccc2ccccc2c1.c1ccc2c(c1)ccc1[nH]ccc12.c1ccc2c(c1)ccc1occc12.c1ccc2c(c1)ccc1sccc12
InChIInChI=1S/C13H10.C12H9N.C12H8O.C12H8S.C10H7.Y/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;3*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;/h1-4,6-9H,5H2;1-8,13H;2*1-8H;1-3,5-8H;/q;;;;-1;
InChIKeyCKGPPCJOOZRSTL-UHFFFAOYSA-N
MW901.96 g/mol
LogP17.01
Rot. Bonds

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

benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium (PubChem CID 157055690) has the molecular formula C59H42NOSY- and a molecular weight of 901.96 g/mol. Its IUPAC name is benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium.

Molecular Properties

Compound Namebenzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium
PubChem CID157055690
Molecular FormulaC59H42NOSY-
Molecular Weight901.96 g/mol
Exact Mass901.21
IUPAC Namebenzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium
SMILESC1=Cc2c(ccc3ccccc23)C1.[Y].[c-]1ccc2ccccc2c1.c1ccc2c(c1)ccc1[nH]ccc12.c1ccc2c(c1)ccc1occc12.c1ccc2c(c1)ccc1sccc12
InChIInChI=1S/C13H10.C12H9N.C12H8O.C12H8S.C10H7.Y/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;3*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;/h1-4,6-9H,5H2;1-8,13H;2*1-8H;1-3,5-8H;/q;;;;-1;
InChIKeyCKGPPCJOOZRSTL-UHFFFAOYSA-N
XLogP17.01
TPSA28.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500901.96
LogP ≤ 517.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-(1H-indol-6-yl)-2-thiophen-3-ylchromen-4-one
CID 44202181
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 158294978
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 158419777
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;methanol;tris(2-methylbutan-2-ylbenzene);(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 158591590
6-butan-2-yl-1-benzofuran;5-butan-2-yl-1-benzothiophene;4-butan-2-yl-9H-carbazole;2-chlorobutan-2-ylbenzene;ethane;methane;2-methylbutan-2-ylbenzene;2-methyl-2-phenylbutanenitrile;(1,1,1-trifluoro-2-methylbutan-2-yl)benzene
CID 159192118
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
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
2,2-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
14-Phenyl-5,18-bis(8-phenyldibenzofuran-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 58004104
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
6-dibenzofuran-2-yl-N-(4-dibenzothiophen-2-ylphenyl)-4,8-bis[2-(4-methylphenyl)ethyl]-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphthalen-2-amine
CID 58113333
5-[8-(1-Benzothiophen-2-yl)dibenzofuran-2-yl]-1-methylindole
CID 58461820

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;2H-naphthalen-2-ide;yttrium?
The IUPAC name of benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium (CID 157055690) is benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium.
What is the SMILES notation for benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium?
The canonical SMILES for benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium is C1=Cc2c(ccc3ccccc23)C1.[Y].[c-]1ccc2ccccc2c1.c1ccc2c(c1)ccc1[nH]ccc12.c1ccc2c(c1)ccc1occc12.c1ccc2c(c1)ccc1sccc12.
What is the InChIKey of benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium?
The InChIKey is CKGPPCJOOZRSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C12H9N.C12H8O.C12H8S.C10H7.Y/c1-2-6-12-10(4-1)8-9-11-5-3-7-13(11)12;3*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;/h1-4,6-9H,5H2;1-8,13H;2*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;2H-naphthalen-2-ide;yttrium?
benzo[e][1]benzofuran;benzo[e][1]benzothiole;3H-benzo[e]indole;3H-cyclopenta[a]naphthalene;2H-naphthalen-2-ide;yttrium has a molecular weight of 901.96 g/mol, XLogP of 17.01, 0 rotatable bonds, 1 hydrogen bond donors, and 2 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;2H-naphthalen-2-ide;yttrium is sourced from PubChem (CID 157055690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).