2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C18H10N4S2 — CID 102270875

IUPAC2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4nsnc24)N=S=N3)cc1
InChIInChI=1S/C18H10N4S2/c1-3-7-11(8-4-1)13-15-17(21-23-19-15)14(12-9-5-2-6-10-12)18-16(13)20-24-22-18/h1-10H
InChIKeyPQQLTYWIPSWWCL-UHFFFAOYSA-N
MW346.44 g/mol
LogP5.75
Rot. Bonds2

About 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 102270875) has the molecular formula C18H10N4S2 and a molecular weight of 346.44 g/mol. Its IUPAC name is 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.

Molecular Properties

Compound Name2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID102270875
Molecular FormulaC18H10N4S2
Molecular Weight346.44 g/mol
Exact Mass346.03
IUPAC Name2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESc1ccc(-c2c3c(c(-c4ccccc4)c4nsnc24)N=S=N3)cc1
InChIInChI=1S/C18H10N4S2/c1-3-7-11(8-4-1)13-15-17(21-23-19-15)14(12-9-5-2-6-10-12)18-16(13)20-24-22-18/h1-10H
InChIKeyPQQLTYWIPSWWCL-UHFFFAOYSA-N
XLogP5.75
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.44
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene with MolForge

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Related Compounds

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4,7-Bis(4-fluorophenyl)-2,1,3-benzothiadiazole
CID 71425392
4-Phenyl-2,1,3-benzothiadiazole
CID 67472755
4,7-Bis(3,5-bis(trifluoromethyl)phenyl)benzo[c][1,2,5]thiadiazole
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4,7-bis[(E)-2-(4-fluorophenyl)ethenyl]-2,1,3-benzothiadiazole
CID 168353105
4,9-Dithia-3,5,8,10-tetrazatetracyclo[10.4.0.02,6.07,11]hexadeca-1(16),2,5,7,10,12,14-heptaene
CID 14896993
2,8-Diphenyl-5-thia-11lambda4-selena-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
CID 139250069
4,7-Diphenyl-2,1,3-benzothiadiazole
CID 57894857
2,8-Dimethyl-5lambda4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 58864826
4,7-Bis(4-ethenylphenyl)-2,1,3-benzothiadiazole
CID 59024552
4,7-Bis(phenylethynyl)-2,1,3-benzothiadiazole
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Frequently Asked Questions

What is the IUPAC name of 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The IUPAC name of 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 102270875) is 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene.
What is the SMILES notation for 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The canonical SMILES for 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is c1ccc(-c2c3c(c(-c4ccccc4)c4nsnc24)N=S=N3)cc1.
What is the InChIKey of 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
The InChIKey is PQQLTYWIPSWWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10N4S2/c1-3-7-11(8-4-1)13-15-17(21-23-19-15)14(12-9-5-2-6-10-12)18-16(13)20-24-22-18/h1-10H.
What are the key properties of 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene has a molecular weight of 346.44 g/mol, XLogP of 5.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-diphenyl-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is sourced from PubChem (CID 102270875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).