9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene

C23H12Cl2S — CID 129193654

IUPAC9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
SMILESClc1cc2c(c3ccccc13)-c1c(cc(Cl)c3c1sc1ccccc13)C2
InChIInChI=1S/C23H12Cl2S/c24-17-10-12-9-13-11-18(25)22-16-7-3-4-8-19(16)26-23(22)21(13)20(12)15-6-2-1-5-14(15)17/h1-8,10-11H,9H2
InChIKeyJCLHHAKWXVZXSQ-UHFFFAOYSA-N
MW391.32 g/mol
LogP8.09
Rot. Bonds

About 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene

9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene (PubChem CID 129193654) has the molecular formula C23H12Cl2S and a molecular weight of 391.32 g/mol. Its IUPAC name is 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene.

Molecular Properties

Compound Name9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
PubChem CID129193654
Molecular FormulaC23H12Cl2S
Molecular Weight391.32 g/mol
Exact Mass390.00
IUPAC Name9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene
SMILESClc1cc2c(c3ccccc13)-c1c(cc(Cl)c3c1sc1ccccc13)C2
InChIInChI=1S/C23H12Cl2S/c24-17-10-12-9-13-11-18(25)22-16-7-3-4-8-19(16)26-23(22)21(13)20(12)15-6-2-1-5-14(15)17/h1-8,10-11H,9H2
InChIKeyJCLHHAKWXVZXSQ-UHFFFAOYSA-N
XLogP8.09
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.32
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene?
The IUPAC name of 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene (CID 129193654) is 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene.
What is the SMILES notation for 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene?
The canonical SMILES for 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene is Clc1cc2c(c3ccccc13)-c1c(cc(Cl)c3c1sc1ccccc13)C2.
What is the InChIKey of 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene?
The InChIKey is JCLHHAKWXVZXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H12Cl2S/c24-17-10-12-9-13-11-18(25)22-16-7-3-4-8-19(16)26-23(22)21(13)20(12)15-6-2-1-5-14(15)17/h1-8,10-11H,9H2.
What are the key properties of 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene?
9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene has a molecular weight of 391.32 g/mol, XLogP of 8.09, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9,15-dichloro-23-thiahexacyclo[11.11.0.02,11.03,8.016,24.017,22]tetracosa-1(24),2(11),3,5,7,9,13,15,17,19,21-undecaene is sourced from PubChem (CID 129193654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).