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

C175H190O4S4 — CID 160620616

IUPACtetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.Cc1ccccc1.Cc1ccccc1.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.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/4C12H8O.4C12H8S.C7H14.8C7H8.8C2H6/c8*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;9*1-7-5-3-2-4-6-7;8*1-2/h8*1-8H;7H,2-6H2,1H3;8*2-6H,1H3;8*1-2H3
InChIKeyRGQOTOZPQPYGKM-UHFFFAOYSA-N
MW2485.71 g/mol
LogP57.32
Rot. Bonds

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

tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene (PubChem CID 160620616) has the molecular formula C175H190O4S4 and a molecular weight of 2485.71 g/mol. Its IUPAC name is tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene.

Molecular Properties

Compound Nametetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene
PubChem CID160620616
Molecular FormulaC175H190O4S4
Molecular Weight2485.71 g/mol
Exact Mass2483.35
IUPAC Nametetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene
SMILESCC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.Cc1ccccc1.Cc1ccccc1.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.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/4C12H8O.4C12H8S.C7H14.8C7H8.8C2H6/c8*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;9*1-7-5-3-2-4-6-7;8*1-2/h8*1-8H;7H,2-6H2,1H3;8*2-6H,1H3;8*1-2H3
InChIKeyRGQOTOZPQPYGKM-UHFFFAOYSA-N
XLogP57.32
TPSA52.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms183
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002485.71
LogP ≤ 557.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

tetrakis(dibenzofuran);tris(dibenzothiophene);ethane;toluene
CID 158105670
benzene;bis(dibenzofuran);bis(dibenzothiophene);ethane;tetrakis(9-methylcarbazole);toluene
CID 159524203
cyclohexene;methylcyclohexane;toluene
CID 158972627
ethane;methylcyclohexane;4-methylphenol;toluene
CID 142029697
bis(dibenzofuran);dibenzothiophene;ethane;9-phenylcarbazole
CID 167619791
2-(8-dibenzothiophen-2-yldibenzothiophen-2-yl)dibenzofuran
CID 137466525
bis(dibenzothiophene);ethane
CID 143921746
dibenzofuran;dibenzothiophene;ethane;9-methylcarbazole;propane
CID 158580850
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
2-[3-[3-[3-[3-[3-[3-(3-dibenzothiophen-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]dibenzofuran
CID 90265513
1-methyldibenzofuran;2-methyldibenzofuran;1-methyldibenzothiophene;2-methyldibenzothiophene;3-methyldibenzothiophene;bis(4-methyldibenzothiophene);toluene
CID 165090146
dibenzothiophene;ethane;molecular hydrogen
CID 145320534

Frequently Asked Questions

What is the IUPAC name of tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene?
The IUPAC name of tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene (CID 160620616) is tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene.
What is the SMILES notation for tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene?
The canonical SMILES for tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene is CC.CC.CC.CC.CC.CC.CC.CC.CC1CCCCC1.Cc1ccccc1.Cc1ccccc1.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.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene?
The InChIKey is RGQOTOZPQPYGKM-UHFFFAOYSA-N. The full InChI is InChI=1S/4C12H8O.4C12H8S.C7H14.8C7H8.8C2H6/c8*1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;9*1-7-5-3-2-4-6-7;8*1-2/h8*1-8H;7H,2-6H2,1H3;8*2-6H,1H3;8*1-2H3.
What are the key properties of tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene?
tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene has a molecular weight of 2485.71 g/mol, XLogP of 57.32, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(dibenzofuran);tetrakis(dibenzothiophene);ethane;methylcyclohexane;toluene is sourced from PubChem (CID 160620616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).