3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene

C22H12S5 — CID 58463259

IUPAC3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene
SMILESCc1c2sc3ccsc3c2cc2sc3c(C)c4c(cc3c12)sc1ccsc14
InChIInChI=1S/C22H12S5/c1-9-17-11-7-16-18(22-14(25-16)4-6-24-22)10(2)19(11)27-15(17)8-12-20(9)26-13-3-5-23-21(12)13/h3-8H,1-2H3
InChIKeyVVEWKSIAGGWSCI-UHFFFAOYSA-N
MW436.67 g/mol
LogP9.53
Rot. Bonds

About 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene

3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene (PubChem CID 58463259) has the molecular formula C22H12S5 and a molecular weight of 436.67 g/mol. Its IUPAC name is 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene.

Molecular Properties

Compound Name3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene
PubChem CID58463259
Molecular FormulaC22H12S5
Molecular Weight436.67 g/mol
Exact Mass435.95
IUPAC Name3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene
SMILESCc1c2sc3ccsc3c2cc2sc3c(C)c4c(cc3c12)sc1ccsc14
InChIInChI=1S/C22H12S5/c1-9-17-11-7-16-18(22-14(25-16)4-6-24-22)10(2)19(11)27-15(17)8-12-20(9)26-13-3-5-23-21(12)13/h3-8H,1-2H3
InChIKeyVVEWKSIAGGWSCI-UHFFFAOYSA-N
XLogP9.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene?
The IUPAC name of 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene (CID 58463259) is 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene.
What is the SMILES notation for 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene?
The canonical SMILES for 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene is Cc1c2sc3ccsc3c2cc2sc3c(C)c4c(cc3c12)sc1ccsc14.
What is the InChIKey of 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene?
The InChIKey is VVEWKSIAGGWSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12S5/c1-9-17-11-7-16-18(22-14(25-16)4-6-24-22)10(2)19(11)27-15(17)8-12-20(9)26-13-3-5-23-21(12)13/h3-8H,1-2H3.
What are the key properties of 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene?
3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene has a molecular weight of 436.67 g/mol, XLogP of 9.53, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,16-dimethyl-5,9,14,19,23-pentathiaheptacyclo[13.10.0.02,13.04,11.06,10.017,24.018,22]pentacosa-1(25),2(13),3,6(10),7,11,15,17(24),18(22),20-decaene is sourced from PubChem (CID 58463259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).