14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene

C23H20S — CID 139518808

IUPAC14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene
SMILESCC1Cc2ccccc2-c2c(ccc3c2sc2ccccc23)C1C
InChIInChI=1S/C23H20S/c1-14-13-16-7-3-4-8-18(16)22-17(15(14)2)11-12-20-19-9-5-6-10-21(19)24-23(20)22/h3-12,14-15H,13H2,1-2H3
InChIKeyILPLONYVEJXYMQ-UHFFFAOYSA-N
MW328.48 g/mol
LogP7.02
Rot. Bonds

About 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene

14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene (PubChem CID 139518808) has the molecular formula C23H20S and a molecular weight of 328.48 g/mol. Its IUPAC name is 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene.

Molecular Properties

Compound Name14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene
PubChem CID139518808
Molecular FormulaC23H20S
Molecular Weight328.48 g/mol
Exact Mass328.13
IUPAC Name14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene
SMILESCC1Cc2ccccc2-c2c(ccc3c2sc2ccccc23)C1C
InChIInChI=1S/C23H20S/c1-14-13-16-7-3-4-8-18(16)22-17(15(14)2)11-12-20-19-9-5-6-10-21(19)24-23(20)22/h3-12,14-15H,13H2,1-2H3
InChIKeyILPLONYVEJXYMQ-UHFFFAOYSA-N
XLogP7.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.48
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene with MolForge

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Related Compounds

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CID 135199055
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23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(13),2(11),3,5,7,9,14,16(24),17,19,21-undecaene
CID 160713774
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Frequently Asked Questions

What is the IUPAC name of 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene?
The IUPAC name of 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene (CID 139518808) is 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene.
What is the SMILES notation for 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene?
The canonical SMILES for 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene is CC1Cc2ccccc2-c2c(ccc3c2sc2ccccc23)C1C.
What is the InChIKey of 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene?
The InChIKey is ILPLONYVEJXYMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20S/c1-14-13-16-7-3-4-8-18(16)22-17(15(14)2)11-12-20-19-9-5-6-10-21(19)24-23(20)22/h3-12,14-15H,13H2,1-2H3.
What are the key properties of 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene?
14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene has a molecular weight of 328.48 g/mol, XLogP of 7.02, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-dimethyl-3-thiapentacyclo[11.9.0.02,10.04,9.017,22]docosa-1(13),2(10),4,6,8,11,17,19,21-nonaene is sourced from PubChem (CID 139518808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).