11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione

C32H12N4O2S2 — CID 146323708

IUPAC11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione
SMILESO=c1c2ccc3c4ccc5c(=O)n6c(nc7ccsc76)c6ccc(c7ccc(c2c37)c2nc3ccsc3n12)c4c56
InChIInChI=1S/C32H12N4O2S2/c37-29-19-7-3-15-16-4-8-20-26-18(28-34-22-10-12-40-32(22)36(28)30(20)38)6-2-14(24(16)26)13-1-5-17(25(19)23(13)15)27-33-21-9-11-39-31(21)35(27)29/h1-12H
InChIKeyNPJRZATYUDUHDJ-UHFFFAOYSA-N
MW548.61 g/mol
LogP7.36
Rot. Bonds

About 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione

11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione (PubChem CID 146323708) has the molecular formula C32H12N4O2S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione.

Molecular Properties

Compound Name11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione
PubChem CID146323708
Molecular FormulaC32H12N4O2S2
Molecular Weight548.61 g/mol
Exact Mass548.04
IUPAC Name11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione
SMILESO=c1c2ccc3c4ccc5c(=O)n6c(nc7ccsc76)c6ccc(c7ccc(c2c37)c2nc3ccsc3n12)c4c56
InChIInChI=1S/C32H12N4O2S2/c37-29-19-7-3-15-16-4-8-20-26-18(28-34-22-10-12-40-32(22)36(28)30(20)38)6-2-14(24(16)26)13-1-5-17(25(19)23(13)15)27-33-21-9-11-39-31(21)35(27)29/h1-12H
InChIKeyNPJRZATYUDUHDJ-UHFFFAOYSA-N
XLogP7.36
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.61
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione?
The IUPAC name of 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione (CID 146323708) is 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione.
What is the SMILES notation for 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione?
The canonical SMILES for 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione is O=c1c2ccc3c4ccc5c(=O)n6c(nc7ccsc76)c6ccc(c7ccc(c2c37)c2nc3ccsc3n12)c4c56.
What is the InChIKey of 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione?
The InChIKey is NPJRZATYUDUHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12N4O2S2/c37-29-19-7-3-15-16-4-8-20-26-18(28-34-22-10-12-40-32(22)36(28)30(20)38)6-2-14(24(16)26)13-1-5-17(25(19)23(13)15)27-33-21-9-11-39-31(21)35(27)29/h1-12H.
What are the key properties of 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione?
11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione has a molecular weight of 548.61 g/mol, XLogP of 7.36, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 11,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.024,31.025,29.032,36]octatriaconta-1(35),2,4,6,8(12),9,15,17,19,21,25(29),27,30,32(36),33,37-hexadecaene-14,23-dione is sourced from PubChem (CID 146323708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).