7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione

C24H12N4O2S2 — CID 146323705

IUPAC7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione
SMILESCc1csc2nc3c4ccc5c6c(ccc(c(=O)n3c12)c46)c(=O)n1c5nc2scc(C)c21
InChIInChI=1S/C24H12N4O2S2/c1-9-7-31-21-17(9)27-19(25-21)11-3-4-12-16-14(6-5-13(15(11)16)23(27)29)24(30)28-18-10(2)8-32-22(18)26-20(12)28/h3-8H,1-2H3
InChIKeyPRPXWTXWPLNQFN-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.08
Rot. Bonds

About 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione

7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione (PubChem CID 146323705) has the molecular formula C24H12N4O2S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione.

Molecular Properties

Compound Name7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione
PubChem CID146323705
Molecular FormulaC24H12N4O2S2
Molecular Weight452.52 g/mol
Exact Mass452.04
IUPAC Name7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione
SMILESCc1csc2nc3c4ccc5c6c(ccc(c(=O)n3c12)c46)c(=O)n1c5nc2scc(C)c21
InChIInChI=1S/C24H12N4O2S2/c1-9-7-31-21-17(9)27-19(25-21)11-3-4-12-16-14(6-5-13(15(11)16)23(27)29)24(30)28-18-10(2)8-32-22(18)26-20(12)28/h3-8H,1-2H3
InChIKeyPRPXWTXWPLNQFN-UHFFFAOYSA-N
XLogP5.08
TPSA68.74 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione?
The IUPAC name of 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione (CID 146323705) is 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione.
What is the SMILES notation for 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione?
The canonical SMILES for 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione is Cc1csc2nc3c4ccc5c6c(ccc(c(=O)n3c12)c46)c(=O)n1c5nc2scc(C)c21.
What is the InChIKey of 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione?
The InChIKey is PRPXWTXWPLNQFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N4O2S2/c1-9-7-31-21-17(9)27-19(25-21)11-3-4-12-16-14(6-5-13(15(11)16)23(27)29)24(30)28-18-10(2)8-32-22(18)26-20(12)28/h3-8H,1-2H3.
What are the key properties of 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione?
7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione has a molecular weight of 452.52 g/mol, XLogP of 5.08, 0 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,18-dimethyl-5,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.016,23.017,21.024,28]octacosa-1(27),2,4(8),6,11,13,17(21),18,22,24(28),25-undecaene-10,15-dione is sourced from PubChem (CID 146323705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).