15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

C21H13NS — CID 168721207

IUPAC15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESc1ccc(-c2ccnc3c2sc2c4ccccc4ccc32)cc1
InChIInChI=1S/C21H13NS/c1-2-6-14(7-3-1)17-12-13-22-19-18-11-10-15-8-4-5-9-16(15)20(18)23-21(17)19/h1-13H
InChIKeyDAKJQQOYQCEERH-UHFFFAOYSA-N
MW311.41 g/mol
LogP6.27
Rot. Bonds1

About 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene

15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (PubChem CID 168721207) has the molecular formula C21H13NS and a molecular weight of 311.41 g/mol. Its IUPAC name is 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.

Molecular Properties

Compound Name15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
PubChem CID168721207
Molecular FormulaC21H13NS
Molecular Weight311.41 g/mol
Exact Mass311.08
IUPAC Name15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
SMILESc1ccc(-c2ccnc3c2sc2c4ccccc4ccc32)cc1
InChIInChI=1S/C21H13NS/c1-2-6-14(7-3-1)17-12-13-22-19-18-11-10-15-8-4-5-9-16(15)20(18)23-21(17)19/h1-13H
InChIKeyDAKJQQOYQCEERH-UHFFFAOYSA-N
XLogP6.27
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.41
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene with MolForge

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Related Compounds

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CID 146300857
4,7-diphenyl-1,10-phenanthroline;thorium(4+);tetrachloride
CID 21087820
4,6-bis(3-carbazol-9-ylphenyl)-[1]benzothiolo[3,2-b]pyridine
CID 146606250
tris(4,7-diphenyl-1,10-phenanthroline);hydride;ruthenium;dichloride
CID 173290116
4,7-diphenyl-1,10-phenanthroline;ruthenium;dihydrochloride
CID 173105288
N-phenyl-N,10-bis(4-phenylphenyl)naphtho[1,2-b][1]benzothiol-7-amine
CID 170675156
14-phenyl-17-thia-13,15-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene
CID 129129297
10-[4-(4-bromophenyl)phenyl]naphtho[1,2-b][1]benzothiole
CID 118616636
15-(4-tert-butylphenyl)-17-thia-12,14-diazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11(16),12,14-octaene
CID 168816028
4-[3-(2,6-diphenylpyrimidin-4-yl)-5-phenanthren-9-ylphenyl]-[1]benzothiolo[3,2-b]pyridine
CID 134316406
10-(3-bromo-5-phenylphenyl)naphtho[1,2-b][1]benzothiole
CID 118616658

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The IUPAC name of 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene (CID 168721207) is 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene.
What is the SMILES notation for 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The canonical SMILES for 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is c1ccc(-c2ccnc3c2sc2c4ccccc4ccc32)cc1.
What is the InChIKey of 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
The InChIKey is DAKJQQOYQCEERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NS/c1-2-6-14(7-3-1)17-12-13-22-19-18-11-10-15-8-4-5-9-16(15)20(18)23-21(17)19/h1-13H.
What are the key properties of 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene?
15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene has a molecular weight of 311.41 g/mol, XLogP of 6.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-17-thia-12-azatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,11,13,15-octaene is sourced from PubChem (CID 168721207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).