6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene

C30H15N3S3 — CID 58420678

IUPAC6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene
SMILESc1cc2c([nH]1)c1sccc1c1c3c4cc[nH]c4c4sccc4c3c3c4cc[nH]c4c4sccc4c3c21
InChIInChI=1S/C30H15N3S3/c1-7-31-25-13(1)19-22(16-4-10-34-28(16)25)20-14-2-9-33-27(14)30-18(6-12-36-30)24(20)21-15-3-8-32-26(15)29-17(23(19)21)5-11-35-29/h1-12,31-33H
InChIKeyGJTWXZBQVQNCLW-UHFFFAOYSA-N
MW513.67 g/mol
LogP10.23
Rot. Bonds

About 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene

6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene (PubChem CID 58420678) has the molecular formula C30H15N3S3 and a molecular weight of 513.67 g/mol. Its IUPAC name is 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene.

Molecular Properties

Compound Name6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene
PubChem CID58420678
Molecular FormulaC30H15N3S3
Molecular Weight513.67 g/mol
Exact Mass513.04
IUPAC Name6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene
SMILESc1cc2c([nH]1)c1sccc1c1c3c4cc[nH]c4c4sccc4c3c3c4cc[nH]c4c4sccc4c3c21
InChIInChI=1S/C30H15N3S3/c1-7-31-25-13(1)19-22(16-4-10-34-28(16)25)20-14-2-9-33-27(14)30-18(6-12-36-30)24(20)21-15-3-8-32-26(15)29-17(23(19)21)5-11-35-29/h1-12,31-33H
InChIKeyGJTWXZBQVQNCLW-UHFFFAOYSA-N
XLogP10.23
TPSA47.37 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.67
LogP ≤ 510.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene?
The IUPAC name of 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene (CID 58420678) is 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene.
What is the SMILES notation for 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene?
The canonical SMILES for 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene is c1cc2c([nH]1)c1sccc1c1c3c4cc[nH]c4c4sccc4c3c3c4cc[nH]c4c4sccc4c3c21.
What is the InChIKey of 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene?
The InChIKey is GJTWXZBQVQNCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H15N3S3/c1-7-31-25-13(1)19-22(16-4-10-34-28(16)25)20-14-2-9-33-27(14)30-18(6-12-36-30)24(20)21-15-3-8-32-26(15)29-17(23(19)21)5-11-35-29/h1-12,31-33H.
What are the key properties of 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene?
6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene has a molecular weight of 513.67 g/mol, XLogP of 10.23, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18,30-trithia-9,21,33-triazadecacyclo[24.10.0.02,13.03,7.08,12.014,25.015,19.020,24.027,31.032,36]hexatriaconta-1(36),2,4,7,10,12,14,16,19,22,24,26,28,31,34-pentadecaene is sourced from PubChem (CID 58420678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).