18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene

C24H13N3S — CID 10571516

IUPAC18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene
SMILESc1ccc2c(c1)ccc1sc3c(c4ccc5ccccc5c4n4cnnc34)c12
InChIInChI=1S/C24H13N3S/c1-3-7-16-14(5-1)10-12-19-20(16)21-18-11-9-15-6-2-4-8-17(15)22(18)27-13-25-26-24(27)23(21)28-19/h1-13H
InChIKeyQINNOBIYZQMAGS-UHFFFAOYSA-N
MW375.46 g/mol
LogP6.56
Rot. Bonds

About 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene

18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene (PubChem CID 10571516) has the molecular formula C24H13N3S and a molecular weight of 375.46 g/mol. Its IUPAC name is 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene.

Molecular Properties

Compound Name18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene
PubChem CID10571516
Molecular FormulaC24H13N3S
Molecular Weight375.46 g/mol
Exact Mass375.08
IUPAC Name18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene
SMILESc1ccc2c(c1)ccc1sc3c(c4ccc5ccccc5c4n4cnnc34)c12
InChIInChI=1S/C24H13N3S/c1-3-7-16-14(5-1)10-12-19-20(16)21-18-11-9-15-6-2-4-8-17(15)22(18)27-13-25-26-24(27)23(21)28-19/h1-13H
InChIKeyQINNOBIYZQMAGS-UHFFFAOYSA-N
XLogP6.56
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.46
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene?
The IUPAC name of 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene (CID 10571516) is 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene.
What is the SMILES notation for 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene?
The canonical SMILES for 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene is c1ccc2c(c1)ccc1sc3c(c4ccc5ccccc5c4n4cnnc34)c12.
What is the InChIKey of 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene?
The InChIKey is QINNOBIYZQMAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H13N3S/c1-3-7-16-14(5-1)10-12-19-20(16)21-18-11-9-15-6-2-4-8-17(15)22(18)27-13-25-26-24(27)23(21)28-19/h1-13H.
What are the key properties of 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene?
18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene has a molecular weight of 375.46 g/mol, XLogP of 6.56, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-thia-12,14,15-triazaheptacyclo[15.11.0.02,11.05,10.012,16.019,28.022,27]octacosa-1(17),2(11),3,5,7,9,13,15,19(28),20,22,24,26-tridecaene is sourced from PubChem (CID 10571516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).