7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C28H28S — CID 135189979

IUPAC7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCCCCC(CC)Cc1ccc2cc3c(cc2c1)sc1cc2ccccc2cc13
InChIInChI=1S/C28H28S/c1-3-5-8-19(4-2)13-20-11-12-23-16-26-25-15-21-9-6-7-10-22(21)17-27(25)29-28(26)18-24(23)14-20/h6-7,9-12,14-19H,3-5,8,13H2,1-2H3
InChIKeyDKVAFJSBHBCUMV-UHFFFAOYSA-N
MW396.60 g/mol
LogP9.12
Rot. Bonds6

About 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 135189979) has the molecular formula C28H28S and a molecular weight of 396.60 g/mol. Its IUPAC name is 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

Compound Name7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
PubChem CID135189979
Molecular FormulaC28H28S
Molecular Weight396.60 g/mol
Exact Mass396.19
IUPAC Name7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
SMILESCCCCC(CC)Cc1ccc2cc3c(cc2c1)sc1cc2ccccc2cc13
InChIInChI=1S/C28H28S/c1-3-5-8-19(4-2)13-20-11-12-23-16-26-25-15-21-9-6-7-10-22(21)17-27(25)29-28(26)18-24(23)14-20/h6-7,9-12,14-19H,3-5,8,13H2,1-2H3
InChIKeyDKVAFJSBHBCUMV-UHFFFAOYSA-N
XLogP9.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.60
LogP ≤ 59.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The IUPAC name of 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 135189979) is 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.
What is the SMILES notation for 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The canonical SMILES for 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is CCCCC(CC)Cc1ccc2cc3c(cc2c1)sc1cc2ccccc2cc13.
What is the InChIKey of 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
The InChIKey is DKVAFJSBHBCUMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28S/c1-3-5-8-19(4-2)13-20-11-12-23-16-26-25-15-21-9-6-7-10-22(21)17-27(25)29-28(26)18-24(23)14-20/h6-7,9-12,14-19H,3-5,8,13H2,1-2H3.
What are the key properties of 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?
7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 396.60 g/mol, XLogP of 9.12, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-ethylhexyl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 135189979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).