6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione

C24H12N4O2S2 — CID 146323741

IUPAC6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione
SMILESCc1cc2nc3c4ccc5c(=O)n6c(nc7cc(C)sc76)c6ccc(c(=O)n3c2s1)c4c56
InChIInChI=1S/C24H12N4O2S2/c1-9-7-15-23(31-9)27-19(25-15)11-3-6-14-18-12(4-5-13(17(11)18)21(27)29)20-26-16-8-10(2)32-24(16)28(20)22(14)30/h3-8H,1-2H3
InChIKeyRKBNBMWLFOIEHR-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.08
Rot. Bonds

About 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione

6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione (PubChem CID 146323741) has the molecular formula C24H12N4O2S2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione.

Molecular Properties

Compound Name6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione
PubChem CID146323741
Molecular FormulaC24H12N4O2S2
Molecular Weight452.52 g/mol
Exact Mass452.04
IUPAC Name6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione
SMILESCc1cc2nc3c4ccc5c(=O)n6c(nc7cc(C)sc76)c6ccc(c(=O)n3c2s1)c4c56
InChIInChI=1S/C24H12N4O2S2/c1-9-7-15-23(31-9)27-19(25-15)11-3-6-14-18-12(4-5-13(17(11)18)21(27)29)20-26-16-8-10(2)32-24(16)28(20)22(14)30/h3-8H,1-2H3
InChIKeyRKBNBMWLFOIEHR-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 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione?
The IUPAC name of 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione (CID 146323741) is 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione.
What is the SMILES notation for 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione?
The canonical SMILES for 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione is Cc1cc2nc3c4ccc5c(=O)n6c(nc7cc(C)sc76)c6ccc(c(=O)n3c2s1)c4c56.
What is the InChIKey of 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione?
The InChIKey is RKBNBMWLFOIEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N4O2S2/c1-9-7-15-23(31-9)27-19(25-15)11-3-6-14-18-12(4-5-13(17(11)18)21(27)29)20-26-16-8-10(2)32-24(16)28(20)22(14)30/h3-8H,1-2H3.
What are the key properties of 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione?
6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-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 6,19-dimethyl-7,20-dithia-3,9,16,22-tetrazaoctacyclo[12.12.2.02,9.04,8.011,27.015,22.017,21.024,28]octacosa-1(27),2,4(8),5,11,13,15,17(21),18,24(28),25-undecaene-10,23-dione is sourced from PubChem (CID 146323741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).