12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene]

C37H18Cl2S3 — CID 129193495

About 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene]

12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene] (PubChem CID 129193495) has the molecular formula C37H18Cl2S3 and a molecular weight of 629.66 g/mol. Its IUPAC name is 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene].

Molecular Properties

• Compound Name: 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene]
• PubChem CID: 129193495
• Molecular Formula: C37H18Cl2S3
• Molecular Weight: 629.66 g/mol
• Exact Mass: 627.99
• IUPAC Name: 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene]
• SMILES: Clc1cc2c(c3sc4ccccc4c13)-c1c(cc(Cl)c3c1sc1ccccc13)C21c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C37H18Cl2S3/c38-25-17-23-33(35-31(25)19-9-1-5-13-27(19)41-35)34-24(18-26(39)32-20-10-2-6-14-28(20)42-36(32)34)37(23)21-11-3-7-15-29(21)40-30-16-8-4-12-22(30)37/h1-18H
• InChIKey: FZHWGPGLGXIEPR-UHFFFAOYSA-N
• XLogP: 12.56
• TPSA: 0.00 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.66
LogP ≤ 5	12.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene]?

The IUPAC name of 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene] (CID 129193495) is 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene].

What is the SMILES notation for 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene]?

The canonical SMILES for 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene] is Clc1cc2c(c3sc4ccccc4c13)-c1c(cc(Cl)c3c1sc1ccccc13)C21c2ccccc2Sc2ccccc21.

What is the InChIKey of 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene]?

The InChIKey is FZHWGPGLGXIEPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H18Cl2S3/c38-25-17-23-33(35-31(25)19-9-1-5-13-27(19)41-35)34-24(18-26(39)32-20-10-2-6-14-28(20)42-36(32)34)37(23)21-11-3-7-15-29(21)40-30-16-8-4-12-22(30)37/h1-18H.

What are the key properties of 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene]?

12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene] has a molecular weight of 629.66 g/mol, XLogP of 12.56, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 12,18-dichlorospiro[4,26-dithiaheptacyclo[14.11.0.02,14.03,11.05,10.019,27.020,25]heptacosa-1(27),2,5,7,9,11,13,16,18,20,22,24-dodecaene-15,9'-thioxanthene] is sourced from PubChem (CID 129193495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).