8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene

C26H16S3 — CID 126491862

IUPAC8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene
SMILESCc1ccc2cc3c(cc2c1)sc1c3sc2c3cc4ccc(C)cc4cc3sc21
InChIInChI=1S/C26H16S3/c1-13-3-5-15-9-19-21(11-17(15)7-13)27-25-23(19)29-24-20-10-16-6-4-14(2)8-18(16)12-22(20)28-26(24)25/h3-12H,1-2H3
InChIKeyOCXSOHAJHWTICC-UHFFFAOYSA-N
MW424.62 g/mol
LogP9.41
Rot. Bonds

About 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene

8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene (PubChem CID 126491862) has the molecular formula C26H16S3 and a molecular weight of 424.62 g/mol. Its IUPAC name is 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene.

Molecular Properties

Compound Name8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene
PubChem CID126491862
Molecular FormulaC26H16S3
Molecular Weight424.62 g/mol
Exact Mass424.04
IUPAC Name8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene
SMILESCc1ccc2cc3c(cc2c1)sc1c3sc2c3cc4ccc(C)cc4cc3sc21
InChIInChI=1S/C26H16S3/c1-13-3-5-15-9-19-21(11-17(15)7-13)27-25-23(19)29-24-20-10-16-6-4-14(2)8-18(16)12-22(20)28-26(24)25/h3-12H,1-2H3
InChIKeyOCXSOHAJHWTICC-UHFFFAOYSA-N
XLogP9.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.62
LogP ≤ 59.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene?
The IUPAC name of 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene (CID 126491862) is 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene.
What is the SMILES notation for 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene?
The canonical SMILES for 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene is Cc1ccc2cc3c(cc2c1)sc1c3sc2c3cc4ccc(C)cc4cc3sc21.
What is the InChIKey of 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene?
The InChIKey is OCXSOHAJHWTICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16S3/c1-13-3-5-15-9-19-21(11-17(15)7-13)27-25-23(19)29-24-20-10-16-6-4-14(2)8-18(16)12-22(20)28-26(24)25/h3-12H,1-2H3.
What are the key properties of 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene?
8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene has a molecular weight of 424.62 g/mol, XLogP of 9.41, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene is sourced from PubChem (CID 126491862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).