dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane

C58H87NOS — CID 158580850

IUPACdibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane
SMILESCC.CC.CC.CC.CC.CC.CCC.CCC.CCC.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C13H11N.C12H8O.C12H8S.3C3H8.6C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;3*1-3-2;6*1-2/h2-9H,1H3;2*1-8H;3*3H2,1-2H3;6*1-2H3
InChIKeyHTFVKURPZGREFK-UHFFFAOYSA-N
MW846.41 g/mol
LogP21.38
Rot. Bonds

About dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane

dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane (PubChem CID 158580850) has the molecular formula C58H87NOS and a molecular weight of 846.41 g/mol. Its IUPAC name is dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane.

Molecular Properties

Compound Namedibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane
PubChem CID158580850
Molecular FormulaC58H87NOS
Molecular Weight846.41 g/mol
Exact Mass845.65
IUPAC Namedibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane
SMILESCC.CC.CC.CC.CC.CC.CCC.CCC.CCC.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C13H11N.C12H8O.C12H8S.3C3H8.6C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;3*1-3-2;6*1-2/h2-9H,1H3;2*1-8H;3*3H2,1-2H3;6*1-2H3
InChIKeyHTFVKURPZGREFK-UHFFFAOYSA-N
XLogP21.38
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.41
LogP ≤ 521.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzene;bis(dibenzofuran);bis(dibenzothiophene);ethane;tetrakis(9-methylcarbazole);toluene
CID 159524203
bis(dibenzofuran);dibenzothiophene;ethane;9-phenylcarbazole
CID 167619791
dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;ethane;tetrakis(N'-ethyl-N,N,N'-trimethylmethanediamine);pentakis(9-methylcarbazole)
CID 159478524
5,11-diphenylindolo[3,2-b]carbazole;11-methyl-[1]benzofuro[3,2-b]carbazole;5-methyl-11-phenylindolo[3,2-b]carbazole;11-phenyl-[1]benzofuro[3,2-b]carbazole;11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 158354854
tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene
CID 158105670
3-dibenzofuran-2-yl-9-methylcarbazole
CID 121307339
ethane;bis(9-methylcarbazole)
CID 159710949
11-dibenzofuran-2-yl-5-methylindolo[3,2-b]carbazole;11-dibenzothiophen-2-yl-5-methylindolo[3,2-b]carbazole;5-methyl-11-(9-phenylcarbazol-3-yl)indolo[3,2-b]carbazole;5-methyl-11-pyridin-4-ylindolo[3,2-b]carbazole
CID 162098445
ethane;9-methylcarbazole;triphenylene
CID 142356751
ethane;9-ethylcarbazole;9-methylcarbazole;propane
CID 158486364
bis(dibenzothiophene);ethane
CID 143921746
12-methyl-[1]benzofuro[2,3-a]carbazole;5-methyl-[1]benzofuro[3,2-c]carbazole;5-methyl-[1]benzothiolo[3,2-c]carbazole;14-methyl-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;14-methyl-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 158959487

Frequently Asked Questions

What is the IUPAC name of dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane?
The IUPAC name of dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane (CID 158580850) is dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane.
What is the SMILES notation for dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane?
The canonical SMILES for dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane is CC.CC.CC.CC.CC.CC.CCC.CCC.CCC.Cn1c2ccccc2c2ccccc21.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane?
The InChIKey is HTFVKURPZGREFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N.C12H8O.C12H8S.3C3H8.6C2H6/c1-14-12-8-4-2-6-10(12)11-7-3-5-9-13(11)14;2*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;3*1-3-2;6*1-2/h2-9H,1H3;2*1-8H;3*3H2,1-2H3;6*1-2H3.
What are the key properties of dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane?
dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane has a molecular weight of 846.41 g/mol, XLogP of 21.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane is sourced from PubChem (CID 158580850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).