9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione

C32H12N4O2S2 — CID 146323707

IUPAC9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3sccc3n12)c46)c(=O)n1c2ccsc2nc51
InChIInChI=1S/C32H12N4O2S2/c37-31-19-8-4-16-14-2-6-18-26-20(32(38)36-22-10-12-40-30(22)34-28(18)36)7-3-15(24(14)26)13-1-5-17(25(19)23(13)16)27-33-29-21(35(27)31)9-11-39-29/h1-12H
InChIKeyRGDHUTOUJNPQKJ-UHFFFAOYSA-N
MW548.61 g/mol
LogP7.36
Rot. Bonds

About 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione

9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione (PubChem CID 146323707) has the molecular formula C32H12N4O2S2 and a molecular weight of 548.61 g/mol. Its IUPAC name is 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione.

Molecular Properties

Compound Name9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione
PubChem CID146323707
Molecular FormulaC32H12N4O2S2
Molecular Weight548.61 g/mol
Exact Mass548.04
IUPAC Name9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione
SMILESO=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3sccc3n12)c46)c(=O)n1c2ccsc2nc51
InChIInChI=1S/C32H12N4O2S2/c37-31-19-8-4-16-14-2-6-18-26-20(32(38)36-22-10-12-40-30(22)34-28(18)36)7-3-15(24(14)26)13-1-5-17(25(19)23(13)16)27-33-29-21(35(27)31)9-11-39-29/h1-12H
InChIKeyRGDHUTOUJNPQKJ-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 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione?
The IUPAC name of 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione (CID 146323707) is 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione.
What is the SMILES notation for 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione?
The canonical SMILES for 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione is O=c1c2ccc3c4ccc5c6c(ccc(c7ccc(c2c37)c2nc3sccc3n12)c46)c(=O)n1c2ccsc2nc51.
What is the InChIKey of 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione?
The InChIKey is RGDHUTOUJNPQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12N4O2S2/c37-31-19-8-4-16-14-2-6-18-26-20(32(38)36-22-10-12-40-30(22)34-28(18)36)7-3-15(24(14)26)13-1-5-17(25(19)23(13)16)27-33-29-21(35(27)31)9-11-39-29/h1-12H.
What are the key properties of 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione?
9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-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 9,26-dithia-7,13,24,30-tetrazaundecacyclo[20.12.2.22,5.03,18.04,15.06,13.08,12.019,35.023,30.025,29.032,36]octatriaconta-1(34),2,4,6,8(12),10,15,17,19(35),20,22(36),23,25(29),27,32,37-hexadecaene-14,31-dione is sourced from PubChem (CID 146323707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).