dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene

C127H189NO2S2 — CID 158001717

IUPACdibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene
SMILESC.C.C.C.C.C.C(=C/c1ccccc1)\c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C24H18.C14H10.C14H12.C12H8O.C12H8S.C5H5N.C4H4O.C4H4S.16C2H6.6CH4/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-6-5-3-1;2*1-2-4-5-3-1;16*1-2;;;;;;/h1-18H;1-10H;1-12H;2*1-8H;1-5H;2*1-4H;16*1-2H3;6*1H4/b;;12-11+;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeySHYBKWGSEBRQIH-JHFJWBNQSA-N
MW1826.05 g/mol
LogP46.52
Rot. Bonds5

About dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene

dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene (PubChem CID 158001717) has the molecular formula C127H189NO2S2 and a molecular weight of 1826.05 g/mol. Its IUPAC name is dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene.

Molecular Properties

Compound Namedibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene
PubChem CID158001717
Molecular FormulaC127H189NO2S2
Molecular Weight1826.05 g/mol
Exact Mass1824.42
IUPAC Namedibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene
SMILESC.C.C.C.C.C.C(=C/c1ccccc1)\c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccncc1.c1ccoc1.c1ccsc1
InChIInChI=1S/C24H18.C14H10.C14H12.C12H8O.C12H8S.C5H5N.C4H4O.C4H4S.16C2H6.6CH4/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-6-5-3-1;2*1-2-4-5-3-1;16*1-2;;;;;;/h1-18H;1-10H;1-12H;2*1-8H;1-5H;2*1-4H;16*1-2H3;6*1H4/b;;12-11+;;;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeySHYBKWGSEBRQIH-JHFJWBNQSA-N
XLogP46.52
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms132
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001826.05
LogP ≤ 546.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
1-Benzofuran-2-ylboronic acid;1-benzothiophen-2-ylboronic acid;[3,5-bis(trifluoromethyl)phenyl]boronic acid;(2-hydroxyphenyl)boronic acid;(3-hydroxyphenyl)boronic acid;(2-methoxyphenyl)boronic acid;pyridin-3-ylboronic acid;thiophen-2-ylboronic acid;thiophen-3-ylboronic acid
CID 160136080
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-[6-(1-Benzothiophen-6-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849211
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-6-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849402
2-(7-Fluoro-3-methyl-6-thieno[3,2-b]thiophen-5-yldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849435
2-[6-(1-Benzothiophen-5-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849901
2-[6-[4-(2,3-Dihydro-1-benzothiophen-2-yl)phenyl]-7-fluoro-3-methyldibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166037604
2-[7-Fluoro-3-methyl-6-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 166051332
2-(6-Dibenzothiophen-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358048
2-(6-Dibenzothiophen-2-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 167358203

Frequently Asked Questions

What is the IUPAC name of dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene?
The IUPAC name of dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene (CID 158001717) is dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene.
What is the SMILES notation for dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene?
The canonical SMILES for dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene is C.C.C.C.C.C.C(=C/c1ccccc1)\c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccncc1.c1ccoc1.c1ccsc1.
What is the InChIKey of dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene?
The InChIKey is SHYBKWGSEBRQIH-JHFJWBNQSA-N. The full InChI is InChI=1S/C24H18.C14H10.C14H12.C12H8O.C12H8S.C5H5N.C4H4O.C4H4S.16C2H6.6CH4/c1-4-10-19(11-5-1)22-16-23(20-12-6-2-7-13-20)18-24(17-22)21-14-8-3-9-15-21;1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13;1-3-7-13(8-4-1)11-12-14-9-5-2-6-10-14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-6-5-3-1;2*1-2-4-5-3-1;16*1-2;;;;;;/h1-18H;1-10H;1-12H;2*1-8H;1-5H;2*1-4H;16*1-2H3;6*1H4/b;;12-11+;;;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene?
dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene has a molecular weight of 1826.05 g/mol, XLogP of 46.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran;dibenzothiophene;ethane;furan;methane;phenanthrene;pyridine;(E)-stilbene;thiophene;1,3,5-triphenylbenzene is sourced from PubChem (CID 158001717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).