12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene

C19H13N3S — CID 10425847

IUPAC12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene
SMILESc1ccc(-c2nnc3n2-c2ccc4ccccc4c2SC3)cc1
InChIInChI=1S/C19H13N3S/c1-2-7-14(8-3-1)19-21-20-17-12-23-18-15-9-5-4-6-13(15)10-11-16(18)22(17)19/h1-11H,12H2
InChIKeyQQEXTBMBVOYXBV-UHFFFAOYSA-N
MW315.40 g/mol
LogP4.69
Rot. Bonds1

About 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene

12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene (PubChem CID 10425847) has the molecular formula C19H13N3S and a molecular weight of 315.40 g/mol. Its IUPAC name is 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene.

Molecular Properties

Compound Name12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene
PubChem CID10425847
Molecular FormulaC19H13N3S
Molecular Weight315.40 g/mol
Exact Mass315.08
IUPAC Name12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene
SMILESc1ccc(-c2nnc3n2-c2ccc4ccccc4c2SC3)cc1
InChIInChI=1S/C19H13N3S/c1-2-7-14(8-3-1)19-21-20-17-12-23-18-15-9-5-4-6-13(15)10-11-16(18)22(17)19/h1-11H,12H2
InChIKeyQQEXTBMBVOYXBV-UHFFFAOYSA-N
XLogP4.69
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene with MolForge

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Related Compounds

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8-benzyl-12-methoxy-3-[4-(2-methoxyphenyl)phenyl]-2,4,5,8,11-pentazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,11,13-pentaene
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Frequently Asked Questions

What is the IUPAC name of 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene?
The IUPAC name of 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene (CID 10425847) is 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene.
What is the SMILES notation for 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene?
The canonical SMILES for 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene is c1ccc(-c2nnc3n2-c2ccc4ccccc4c2SC3)cc1.
What is the InChIKey of 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene?
The InChIKey is QQEXTBMBVOYXBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3S/c1-2-7-14(8-3-1)19-21-20-17-12-23-18-15-9-5-4-6-13(15)10-11-16(18)22(17)19/h1-11H,12H2.
What are the key properties of 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene?
12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene has a molecular weight of 315.40 g/mol, XLogP of 4.69, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-phenyl-17-thia-11,13,14-triazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2,4,6,8,12,14-heptaene is sourced from PubChem (CID 10425847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).