benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine

C108H161NOS — CID 157359947

IUPACbenzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccccc2-c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C15H14.C14H10.C12H8O.C12H8S.C10H8.C6H6.C5H5N.17C2H6/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1;17*1-2/h3-10H,1-2H3;1-10H;2*1-8H;1-8H;1-6H;1-5H;17*1-2H3
InChIKeyBINCRANDRKIHDS-UHFFFAOYSA-N
MW1521.55 g/mol
LogP38.68
Rot. Bonds

About benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine

benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine (PubChem CID 157359947) has the molecular formula C108H161NOS and a molecular weight of 1521.55 g/mol. Its IUPAC name is benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine.

Molecular Properties

Compound Namebenzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine
PubChem CID157359947
Molecular FormulaC108H161NOS
Molecular Weight1521.55 g/mol
Exact Mass1520.23
IUPAC Namebenzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccccc2-c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1
InChIInChI=1S/C15H14.C14H10.C12H8O.C12H8S.C10H8.C6H6.C5H5N.17C2H6/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1;17*1-2/h3-10H,1-2H3;1-10H;2*1-8H;1-8H;1-6H;1-5H;17*1-2H3
InChIKeyBINCRANDRKIHDS-UHFFFAOYSA-N
XLogP38.68
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms111
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001521.55
LogP ≤ 538.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-(2-Ethyl-1-benzofuran-3-yl)-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]pyridine
CID 102583654
2-(3-Fluoronaphthalen-1-yl)-6-(7-phenyldibenzofuran-1-yl)-4-(7-pyridin-3-yldibenzothiophen-2-yl)-1,4-dihydro-1,3,5-triazine
CID 138519292
2-[4-[12,12-Bis(3-fluorophenyl)-9-phenyl-23-oxahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaen-15-yl]phenyl]pyridine
CID 145743456
Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
2-bromo-5-methylthiophene;methane;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 157884756
3-[10-[6-(10-Phenylanthracen-9-yl)dibenzofuran-1-yl]anthracen-9-yl]pyridine;6-(10-phenylanthracen-9-yl)-1-[10-[4-(trifluoromethyl)phenyl]anthracen-9-yl]dibenzofuran
CID 158465711
1,4-Difluoro-2,5-dimethylbenzene;4,7-dimethyl-1-benzothiophene;1,4-dimethyldibenzofuran;5,8-dimethylisoquinoline;1,3-dimethylnaphthalene;1,4-dimethylnaphthalene;1,4-dimethyl-2-(trifluoromethyl)benzene;1-methyl-4-(4-methylphenyl)benzene;2,6,9,9-tetramethylfluorene;2,7,9,9-tetramethylfluorene;1,3-xylene;1,4-xylene
CID 160324263
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
2-bromo-5-methylthiophene;2-methyl-1-benzofuran;2-methyl-9H-fluorene;2-[4-(4-methylphenyl)buta-1,3-diynyl]aniline;1-methyl-4-(4-phenylbuta-1,3-diynyl)benzene;2-methylquinoline;5-methyl-2-(trifluoromethyl)pyridine;toluene
CID 162053041
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;7-(3,3,3-trifluoro-2,2-dimethylpropyl)-1-(2,7,9-trimethyl-3H-dibenzofuran-3-id-4-yl)-[1]benzothiolo[2,3-c]pyridine
CID 162500341
(Z)-3,7-diethyl-6-hydroxy-3,7-dimethylnon-5-en-4-one;iridium;1-(1-methyl-4H-dibenzofuran-4-id-3-yl)-7-(2,2,2-trifluoroethyl)-[1]benzothiolo[2,3-c]pyridine
CID 162500351
2-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211

Frequently Asked Questions

What is the IUPAC name of benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine?
The IUPAC name of benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine (CID 157359947) is benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine.
What is the SMILES notation for benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine?
The canonical SMILES for benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine is CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC1(C)c2ccccc2-c2ccccc21.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2ccccc2c1.c1ccccc1.c1ccncc1.
What is the InChIKey of benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine?
The InChIKey is BINCRANDRKIHDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14.C14H10.C12H8O.C12H8S.C10H8.C6H6.C5H5N.17C2H6/c1-15(2)13-9-5-3-7-11(13)12-8-4-6-10-14(12)15;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-6-10-8-4-3-7-9(10)5-1;2*1-2-4-6-5-3-1;17*1-2/h3-10H,1-2H3;1-10H;2*1-8H;1-8H;1-6H;1-5H;17*1-2H3.
What are the key properties of benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine?
benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine has a molecular weight of 1521.55 g/mol, XLogP of 38.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;naphthalene;phenanthrene;pyridine is sourced from PubChem (CID 157359947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).