dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene

C119H187NO2S — CID 158536471

IUPACdibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene
SMILESC.C.C(=C/c1ccccc1)\c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccco1.Cc1cccs1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccncc1
InChIInChI=1S/C24H18.C14H10.C14H12.C12H8O.C5H5N.C5H6O.C5H6S.19C2H6.2CH4/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;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-6-5-3-1;2*1-5-3-2-4-6-5;19*1-2;;/h1-18H;1-10H;1-12H;1-8H;1-5H;2*2-4H,1H3;19*1-2H3;2*1H4/b;;12-11+;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyHNZRZRWBHIZXGD-XMALGURKSA-N
MW1695.88 g/mol
LogP43.62
Rot. Bonds5

About dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene

dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene (PubChem CID 158536471) has the molecular formula C119H187NO2S and a molecular weight of 1695.88 g/mol. Its IUPAC name is dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene.

Molecular Properties

Compound Namedibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene
PubChem CID158536471
Molecular FormulaC119H187NO2S
Molecular Weight1695.88 g/mol
Exact Mass1694.43
IUPAC Namedibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene
SMILESC.C.C(=C/c1ccccc1)\c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccco1.Cc1cccs1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccncc1
InChIInChI=1S/C24H18.C14H10.C14H12.C12H8O.C5H5N.C5H6O.C5H6S.19C2H6.2CH4/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;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-6-5-3-1;2*1-5-3-2-4-6-5;19*1-2;;/h1-18H;1-10H;1-12H;1-8H;1-5H;2*2-4H,1H3;19*1-2H3;2*1H4/b;;12-11+;;;;;;;;;;;;;;;;;;;;;;;;;
InChIKeyHNZRZRWBHIZXGD-XMALGURKSA-N
XLogP43.62
TPSA39.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001695.88
LogP ≤ 543.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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
Benzene;bis(dibenzofuran);bis(dibenzothiophene);9,9-dimethylfluorene;naphthalene;tris(pyridine);toluene;trifluoromethylbenzene
CID 157289789
2,3-Dimethylfuran;bis(2,3-dimethylpyridine);bis(3,4-dimethylpyridine);2,3-dimethylthiophene;1,2-dimethyl-3-(trifluoromethyl)benzene;1,2,3,5-tetramethylbenzene;1,3,5-trifluoro-2-methylbenzene;1,2,4-trimethylbenzene
CID 157295675
4,4,4-Trifluoro-1-(furan-2-yl)butane-1,3-dione;4,4,4-trifluoro-1-naphthalen-2-ylbutane-1,3-dione;4,4,4-trifluoro-1-phenylbutane-1,3-dione;4,4,4-trifluoro-1-pyridin-3-ylbutane-1,3-dione;4,4,4-trifluoro-1-thiophen-2-ylbutane-1,3-dione
CID 157475025
2-Amino-5-(furan-3-yl)benzonitrile;2-amino-5-naphthalen-1-ylbenzonitrile;2-amino-5-pyridin-3-ylbenzonitrile;2-amino-5-thiophen-3-ylbenzonitrile;2-amino-5-[4-(trifluoromethyl)phenyl]benzonitrile
CID 158228785
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-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

Frequently Asked Questions

What is the IUPAC name of dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene?
The IUPAC name of dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene (CID 158536471) is dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene.
What is the SMILES notation for dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene?
The canonical SMILES for dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene is C.C.C(=C/c1ccccc1)\c1ccccc1.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.Cc1ccco1.Cc1cccs1.c1ccc(-c2cc(-c3ccccc3)cc(-c3ccccc3)c2)cc1.c1ccc2c(c1)ccc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccncc1.
What is the InChIKey of dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene?
The InChIKey is HNZRZRWBHIZXGD-XMALGURKSA-N. The full InChI is InChI=1S/C24H18.C14H10.C14H12.C12H8O.C5H5N.C5H6O.C5H6S.19C2H6.2CH4/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;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;1-2-4-6-5-3-1;2*1-5-3-2-4-6-5;19*1-2;;/h1-18H;1-10H;1-12H;1-8H;1-5H;2*2-4H,1H3;19*1-2H3;2*1H4/b;;12-11+;;;;;;;;;;;;;;;;;;;;;;;;;.
What are the key properties of dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene?
dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene has a molecular weight of 1695.88 g/mol, XLogP of 43.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran;ethane;methane;2-methylfuran;2-methylthiophene;phenanthrene;pyridine;(E)-stilbene;1,3,5-triphenylbenzene is sourced from PubChem (CID 158536471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).