3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene

C22H10Cl4S2 — CID 90005331

IUPAC3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene
SMILESCc1cc(Cl)c2c3c(Cl)cc4c5c(cc(Cl)c(c6c(Cl)cc(C)c1c26)c53)SS4
InChIInChI=1S/C22H10Cl4S2/c1-7-3-9(23)16-18-11(25)5-13-20-14(28-27-13)6-12(26)19(22(18)20)17-10(24)4-8(2)15(7)21(16)17/h3-6H,1-2H3
InChIKeyHVPKDMQOVLSDAJ-UHFFFAOYSA-N
MW480.27 g/mol
LogP10.08
Rot. Bonds

About 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene

3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene (PubChem CID 90005331) has the molecular formula C22H10Cl4S2 and a molecular weight of 480.27 g/mol. Its IUPAC name is 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene.

Molecular Properties

Compound Name3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene
PubChem CID90005331
Molecular FormulaC22H10Cl4S2
Molecular Weight480.27 g/mol
Exact Mass477.90
IUPAC Name3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene
SMILESCc1cc(Cl)c2c3c(Cl)cc4c5c(cc(Cl)c(c6c(Cl)cc(C)c1c26)c53)SS4
InChIInChI=1S/C22H10Cl4S2/c1-7-3-9(23)16-18-11(25)5-13-20-14(28-27-13)6-12(26)19(22(18)20)17-10(24)4-8(2)15(7)21(16)17/h3-6H,1-2H3
InChIKeyHVPKDMQOVLSDAJ-UHFFFAOYSA-N
XLogP10.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.27
LogP ≤ 510.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene?
The IUPAC name of 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene (CID 90005331) is 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene.
What is the SMILES notation for 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene?
The canonical SMILES for 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene is Cc1cc(Cl)c2c3c(Cl)cc4c5c(cc(Cl)c(c6c(Cl)cc(C)c1c26)c53)SS4.
What is the InChIKey of 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene?
The InChIKey is HVPKDMQOVLSDAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10Cl4S2/c1-7-3-9(23)16-18-11(25)5-13-20-14(28-27-13)6-12(26)19(22(18)20)17-10(24)4-8(2)15(7)21(16)17/h3-6H,1-2H3.
What are the key properties of 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene?
3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene has a molecular weight of 480.27 g/mol, XLogP of 10.08, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9,12,19-tetrachloro-5,7-dimethyl-15,16-dithiahexacyclo[12.5.2.12,6.011,20.017,21.010,22]docosa-1(19),2,4,6(22),7,9,11,13,17,20-decaene is sourced from PubChem (CID 90005331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).