12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene

C40H24S3 — CID 70935750

IUPAC12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene
SMILESCc1ccc2c(c1)sc1cc3c(cc12)Cc1cc2c(cc1-3)sc1cc3c(cc12)Cc1cc2c(cc1-3)sc1cc(C)ccc12
InChIInChI=1S/C40H24S3/c1-19-3-5-25-31-11-21-9-23-13-33-34-14-24-10-22-12-32-26-6-4-20(2)8-36(26)42-38(32)16-28(22)30(24)18-40(34)43-39(33)17-29(23)27(21)15-37(31)41-35(25)7-19/h3-8,11-18H,9-10H2,1-2H3
InChIKeyZGYRHDAZIRNSND-UHFFFAOYSA-N
MW600.83 g/mol
LogP12.55
Rot. Bonds

About 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene

12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene (PubChem CID 70935750) has the molecular formula C40H24S3 and a molecular weight of 600.83 g/mol. Its IUPAC name is 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene.

Molecular Properties

Compound Name12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene
PubChem CID70935750
Molecular FormulaC40H24S3
Molecular Weight600.83 g/mol
Exact Mass600.10
IUPAC Name12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene
SMILESCc1ccc2c(c1)sc1cc3c(cc12)Cc1cc2c(cc1-3)sc1cc3c(cc12)Cc1cc2c(cc1-3)sc1cc(C)ccc12
InChIInChI=1S/C40H24S3/c1-19-3-5-25-31-11-21-9-23-13-33-34-14-24-10-22-12-32-26-6-4-20(2)8-36(26)42-38(32)16-28(22)30(24)18-40(34)43-39(33)17-29(23)27(21)15-37(31)41-35(25)7-19/h3-8,11-18H,9-10H2,1-2H3
InChIKeyZGYRHDAZIRNSND-UHFFFAOYSA-N
XLogP12.55
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.83
LogP ≤ 512.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene?
The IUPAC name of 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene (CID 70935750) is 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene.
What is the SMILES notation for 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene?
The canonical SMILES for 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene is Cc1ccc2c(c1)sc1cc3c(cc12)Cc1cc2c(cc1-3)sc1cc3c(cc12)Cc1cc2c(cc1-3)sc1cc(C)ccc12.
What is the InChIKey of 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene?
The InChIKey is ZGYRHDAZIRNSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24S3/c1-19-3-5-25-31-11-21-9-23-13-33-34-14-24-10-22-12-32-26-6-4-20(2)8-36(26)42-38(32)16-28(22)30(24)18-40(34)43-39(33)17-29(23)27(21)15-37(31)41-35(25)7-19/h3-8,11-18H,9-10H2,1-2H3.
What are the key properties of 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene?
12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene has a molecular weight of 600.83 g/mol, XLogP of 12.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene is sourced from PubChem (CID 70935750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).