6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene

C22H11N3S — CID 170235737

IUPAC6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene
SMILESc1ccc2c(c1)c1ccc3ncnc4c5ccc6sccc6c5n2c1c34
InChIInChI=1S/C22H11N3S/c1-2-4-17-12(3-1)13-5-7-16-19-20(24-11-23-16)15-6-8-18-14(9-10-26-18)21(15)25(17)22(13)19/h1-11H
InChIKeyDIVPUJRTVBECMG-UHFFFAOYSA-N
MW349.42 g/mol
LogP5.99
Rot. Bonds

About 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene

6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene (PubChem CID 170235737) has the molecular formula C22H11N3S and a molecular weight of 349.42 g/mol. Its IUPAC name is 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene.

Molecular Properties

Compound Name6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene
PubChem CID170235737
Molecular FormulaC22H11N3S
Molecular Weight349.42 g/mol
Exact Mass349.07
IUPAC Name6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene
SMILESc1ccc2c(c1)c1ccc3ncnc4c5ccc6sccc6c5n2c1c34
InChIInChI=1S/C22H11N3S/c1-2-4-17-12(3-1)13-5-7-16-19-20(24-11-23-16)15-6-8-18-14(9-10-26-18)21(15)25(17)22(13)19/h1-11H
InChIKeyDIVPUJRTVBECMG-UHFFFAOYSA-N
XLogP5.99
TPSA30.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.42
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene?
The IUPAC name of 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene (CID 170235737) is 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene.
What is the SMILES notation for 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene?
The canonical SMILES for 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene is c1ccc2c(c1)c1ccc3ncnc4c5ccc6sccc6c5n2c1c34.
What is the InChIKey of 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene?
The InChIKey is DIVPUJRTVBECMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11N3S/c1-2-4-17-12(3-1)13-5-7-16-19-20(24-11-23-16)15-6-8-18-14(9-10-26-18)21(15)25(17)22(13)19/h1-11H.
What are the key properties of 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene?
6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene has a molecular weight of 349.42 g/mol, XLogP of 5.99, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-thia-1,12,14-triazaheptacyclo[13.9.2.02,10.03,7.011,26.018,25.019,24]hexacosa-2(10),3(7),4,8,11,13,15(26),16,18(25),19,21,23-dodecaene is sourced from PubChem (CID 170235737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).