7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene

C25H13IS3 — CID 166868554

IUPAC7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene
SMILESCc1sc2cc3cc4sc5cc6cc7sccc7cc6cc5c4cc3cc2c1I
InChIInChI=1S/C25H13IS3/c1-12-25(26)20-7-15-6-19-18-5-14-4-13-2-3-27-21(13)8-16(14)9-22(18)29-23(19)10-17(15)11-24(20)28-12/h2-11H,1H3
InChIKeyZDYAVCPEMCCNDL-UHFFFAOYSA-N
MW536.48 g/mol
LogP9.70
Rot. Bonds

About 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene

7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene (PubChem CID 166868554) has the molecular formula C25H13IS3 and a molecular weight of 536.48 g/mol. Its IUPAC name is 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene.

Molecular Properties

Compound Name7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene
PubChem CID166868554
Molecular FormulaC25H13IS3
Molecular Weight536.48 g/mol
Exact Mass535.92
IUPAC Name7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene
SMILESCc1sc2cc3cc4sc5cc6cc7sccc7cc6cc5c4cc3cc2c1I
InChIInChI=1S/C25H13IS3/c1-12-25(26)20-7-15-6-19-18-5-14-4-13-2-3-27-21(13)8-16(14)9-22(18)29-23(19)10-17(15)11-24(20)28-12/h2-11H,1H3
InChIKeyZDYAVCPEMCCNDL-UHFFFAOYSA-N
XLogP9.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.48
LogP ≤ 59.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene?
The IUPAC name of 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene (CID 166868554) is 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene.
What is the SMILES notation for 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene?
The canonical SMILES for 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene is Cc1sc2cc3cc4sc5cc6cc7sccc7cc6cc5c4cc3cc2c1I.
What is the InChIKey of 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene?
The InChIKey is ZDYAVCPEMCCNDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H13IS3/c1-12-25(26)20-7-15-6-19-18-5-14-4-13-2-3-27-21(13)8-16(14)9-22(18)29-23(19)10-17(15)11-24(20)28-12/h2-11H,1H3.
What are the key properties of 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene?
7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene has a molecular weight of 536.48 g/mol, XLogP of 9.70, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-8-methyl-9,15,21-trithiaheptacyclo[14.11.0.02,14.04,12.06,10.018,26.020,24]heptacosa-1(16),2(14),3,5,7,10,12,17,19,22,24,26-dodecaene is sourced from PubChem (CID 166868554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).