10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione

C26H12N2O2S2 — CID 101218542

IUPAC10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione
SMILESO=c1c2ccccc2c(=O)c2c3nc4ccccc4sc3c3sc4ccccc4nc3c12
InChIInChI=1S/C26H12N2O2S2/c29-23-13-7-1-2-8-14(13)24(30)20-19(23)21-25(31-17-11-5-3-9-15(17)27-21)26-22(20)28-16-10-4-6-12-18(16)32-26/h1-12H
InChIKeyFZAXRJIZRKWRIO-UHFFFAOYSA-N
MW448.53 g/mol
LogP6.24
Rot. Bonds

About 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione

10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione (PubChem CID 101218542) has the molecular formula C26H12N2O2S2 and a molecular weight of 448.53 g/mol. Its IUPAC name is 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione.

Molecular Properties

Compound Name10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione
PubChem CID101218542
Molecular FormulaC26H12N2O2S2
Molecular Weight448.53 g/mol
Exact Mass448.03
IUPAC Name10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione
SMILESO=c1c2ccccc2c(=O)c2c3nc4ccccc4sc3c3sc4ccccc4nc3c12
InChIInChI=1S/C26H12N2O2S2/c29-23-13-7-1-2-8-14(13)24(30)20-19(23)21-25(31-17-11-5-3-9-15(17)27-21)26-22(20)28-16-10-4-6-12-18(16)32-26/h1-12H
InChIKeyFZAXRJIZRKWRIO-UHFFFAOYSA-N
XLogP6.24
TPSA59.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.53
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione with MolForge

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Related Compounds

14,29-bis(methylsulfanyl)-2,12,17,27-tetrathia-5,20-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(18),3(16),4,6,8,10,13,19,21,23,25,28-dodecaene-15,30-dione
CID 22982977
12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(13),2(11),4,6,8,15,17,19-octaene-3,10,14,21-tetrone
CID 15154132
21-thia-9,18,28-triazaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.022,27]octacosa-1,3,5,7,9,11,13,15,17,19,22,24,26-tridecaene
CID 142755055
sodium 1-chloro-9-oxothioxanthen-4-olate
CID 140620629
10-(1,3-benzothiazol-2-yl)-[1]benzothiolo[3,2-b]indole
CID 121298667
6-thiophen-2-ylbenzo[a]phenothiazin-5-one
CID 139235189
6-phenyl-[1]benzothiolo[2,3-c]quinoline
CID 129134458
2-bromo-1,3-benzothiazole;hydrazine
CID 174709808
2-methyl-1,3-benzothiazole;urea
CID 161197769
dihydroxy(oxo)phosphanium;2-methyl-1,3-benzothiazole
CID 68800497
heptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene-9,18,21-trione
CID 42643402
2-amino-3-(1,3-benzothiazol-2-yl)-1H-quinolin-4-one
CID 11748385

Frequently Asked Questions

What is the IUPAC name of 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione?
The IUPAC name of 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione (CID 101218542) is 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione.
What is the SMILES notation for 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione?
The canonical SMILES for 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione is O=c1c2ccccc2c(=O)c2c3nc4ccccc4sc3c3sc4ccccc4nc3c12.
What is the InChIKey of 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione?
The InChIKey is FZAXRJIZRKWRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H12N2O2S2/c29-23-13-7-1-2-8-14(13)24(30)20-19(23)21-25(31-17-11-5-3-9-15(17)27-21)26-22(20)28-16-10-4-6-12-18(16)32-26/h1-12H.
What are the key properties of 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione?
10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione has a molecular weight of 448.53 g/mol, XLogP of 6.24, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,13-dithia-3,20-diazaheptacyclo[20.8.0.02,11.04,9.012,21.014,19.024,29]triaconta-1(22),2,4,6,8,11,14,16,18,20,24,26,28-tridecaene-23,30-dione is sourced from PubChem (CID 101218542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).