6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene

C24H12N2S2 — CID 102187984

IUPAC6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene
SMILESc1ccc2c(c1)sc1cnc3c(ccc4c3ncc3sc5ccccc5c34)c12
InChIInChI=1S/C24H12N2S2/c1-3-7-17-13(5-1)21-15-9-10-16-22-14-6-2-4-8-18(14)28-20(22)12-26-24(16)23(15)25-11-19(21)27-17/h1-12H
InChIKeyKCRVJFTVAKMQDC-UHFFFAOYSA-N
MW392.51 g/mol
LogP7.52
Rot. Bonds

About 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene

6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene (PubChem CID 102187984) has the molecular formula C24H12N2S2 and a molecular weight of 392.51 g/mol. Its IUPAC name is 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene.

Molecular Properties

Compound Name6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene
PubChem CID102187984
Molecular FormulaC24H12N2S2
Molecular Weight392.51 g/mol
Exact Mass392.04
IUPAC Name6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene
SMILESc1ccc2c(c1)sc1cnc3c(ccc4c3ncc3sc5ccccc5c34)c12
InChIInChI=1S/C24H12N2S2/c1-3-7-17-13(5-1)21-15-9-10-16-22-14-6-2-4-8-18(14)28-20(22)12-26-24(16)23(15)25-11-19(21)27-17/h1-12H
InChIKeyKCRVJFTVAKMQDC-UHFFFAOYSA-N
XLogP7.52
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.51
LogP ≤ 57.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene?
The IUPAC name of 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene (CID 102187984) is 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene.
What is the SMILES notation for 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene?
The canonical SMILES for 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene is c1ccc2c(c1)sc1cnc3c(ccc4c3ncc3sc5ccccc5c34)c12.
What is the InChIKey of 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene?
The InChIKey is KCRVJFTVAKMQDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H12N2S2/c1-3-7-17-13(5-1)21-15-9-10-16-22-14-6-2-4-8-18(14)28-20(22)12-26-24(16)23(15)25-11-19(21)27-17/h1-12H.
What are the key properties of 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene?
6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene has a molecular weight of 392.51 g/mol, XLogP of 7.52, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,25-dithia-3,28-diazaheptacyclo[15.11.0.02,14.05,13.07,12.018,26.019,24]octacosa-1(28),2,4,7,9,11,13,15,17,19,21,23,26-tridecaene is sourced from PubChem (CID 102187984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).