tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene

C140H146O4S3 — CID 158105670

IUPACtetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/4C12H8O.3C12H8S.6C7H8.7C2H6/c7*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;6*1-7-5-3-2-4-6-7;7*1-2/h7*1-8H;6*2-6H,1H3;7*1-2H3
InChIKeyFPUHTXKRMBNOSC-UHFFFAOYSA-N
MW1988.90 g/mol
LogP45.66
Rot. Bonds

About tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene

tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene (PubChem CID 158105670) has the molecular formula C140H146O4S3 and a molecular weight of 1988.90 g/mol. Its IUPAC name is tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene.

Molecular Properties

Compound Nametetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene
PubChem CID158105670
Molecular FormulaC140H146O4S3
Molecular Weight1988.90 g/mol
Exact Mass1987.04
IUPAC Nametetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/4C12H8O.3C12H8S.6C7H8.7C2H6/c7*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;6*1-7-5-3-2-4-6-7;7*1-2/h7*1-8H;6*2-6H,1H3;7*1-2H3
InChIKeyFPUHTXKRMBNOSC-UHFFFAOYSA-N
XLogP45.66
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001988.90
LogP ≤ 545.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 167619791
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dibenzothiophene;ethane;molecular hydrogen
CID 145320534
1-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;bis(3-methyldibenzothiophene);bis(4-methyldibenzothiophene);toluene
CID 159683586
3-dibenzofuran-2-yl-6-dibenzothiophen-2-yl-9-phenylcarbazole
CID 122451698
7-dibenzothiophen-2-yl-10,16-dioxahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4(9),5,7,11,13,15(23),17,19,21-undecaene
CID 153303323

Frequently Asked Questions

What is the IUPAC name of tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene?
The IUPAC name of tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene (CID 158105670) is tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene.
What is the SMILES notation for tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene?
The canonical SMILES for tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene is CC.CC.CC.CC.CC.CC.CC.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.Cc1ccccc1.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)oc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2c(c1)sc1ccccc12.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene?
The InChIKey is FPUHTXKRMBNOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H8O.3C12H8S.6C7H8.7C2H6/c7*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;6*1-7-5-3-2-4-6-7;7*1-2/h7*1-8H;6*2-6H,1H3;7*1-2H3.
What are the key properties of tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene?
tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene has a molecular weight of 1988.90 g/mol, XLogP of 45.66, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene is sourced from PubChem (CID 158105670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).