4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane)

C67H106OS2 — CID 158798482

IUPAC4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane)
SMILESC1=CC2Oc3ccccc3SC2C=C1.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C13H10.C12H10OS.C12H8S.6C4H10.3C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;6*1-4(2)3;3*1-2/h1-8H,9H2;1-9,11H;1-8H;6*4H,1-3H3;3*1-2H3
InChIKeyITDZLQBLPFCFTK-UHFFFAOYSA-N
MW991.72 g/mol
LogP23.40
Rot. Bonds

About 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane)

4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane) (PubChem CID 158798482) has the molecular formula C67H106OS2 and a molecular weight of 991.72 g/mol. Its IUPAC name is 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane).

Molecular Properties

Compound Name4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane)
PubChem CID158798482
Molecular FormulaC67H106OS2
Molecular Weight991.72 g/mol
Exact Mass990.77
IUPAC Name4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane)
SMILESC1=CC2Oc3ccccc3SC2C=C1.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)sc1ccccc12
InChIInChI=1S/C13H10.C12H10OS.C12H8S.6C4H10.3C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;6*1-4(2)3;3*1-2/h1-8H,9H2;1-9,11H;1-8H;6*4H,1-3H3;3*1-2H3
InChIKeyITDZLQBLPFCFTK-UHFFFAOYSA-N
XLogP23.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500991.72
LogP ≤ 523.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane)?
The IUPAC name of 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane) (CID 158798482) is 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane).
What is the SMILES notation for 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane)?
The canonical SMILES for 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane) is C1=CC2Oc3ccccc3SC2C=C1.CC.CC.CC.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.CC(C)C.c1ccc2c(c1)Cc1ccccc1-2.c1ccc2c(c1)sc1ccccc12.
What is the InChIKey of 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane)?
The InChIKey is ITDZLQBLPFCFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10.C12H10OS.C12H8S.6C4H10.3C2H6/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-11-9(5-1)13-10-6-2-4-8-12(10)14-11;1-3-7-11-9(5-1)10-6-2-4-8-12(10)13-11;6*1-4(2)3;3*1-2/h1-8H,9H2;1-9,11H;1-8H;6*4H,1-3H3;3*1-2H3.
What are the key properties of 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane)?
4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane) has a molecular weight of 991.72 g/mol, XLogP of 23.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4a,10a-dihydrophenoxathiine;dibenzothiophene;ethane;9H-fluorene;hexakis(2-methylpropane) is sourced from PubChem (CID 158798482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).