2,8-di(cyclopenta-1,3-dien-1-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

C16H10N4S2 — CID 58517352

IUPAC2,8-di(cyclopenta-1,3-dien-1-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESC1=CCC(c2c3c(c(C4=CC=CC4)c4nsnc24)N=S=N3)=C1
InChIInChI=1S/C16H10N4S2/c1-2-6-9(5-1)11-13-15(19-21-17-13)12(10-7-3-4-8-10)16-14(11)18-22-20-16/h1-5,7H,6,8H2
InChIKeyFVXOMENLVHAMKG-UHFFFAOYSA-N
MW322.42 g/mol
LogP5.10
Rot. Bonds2

About 2,8-di(cyclopenta-1,3-dien-1-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene

2,8-di(cyclopenta-1,3-dien-1-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (PubChem CID 58517352) has the molecular formula C16H10N4S2 and a molecular weight of 322.42 g/mol. Its IUPAC name is 2,8-di(cyclopenta-1,3-dien-1-yl)-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-di(cyclopenta-1,3-dien-1-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID58517352
Molecular FormulaC16H10N4S2
Molecular Weight322.42 g/mol
Exact Mass322.03
IUPAC Name2,8-di(cyclopenta-1,3-dien-1-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESC1=CCC(c2c3c(c(C4=CC=CC4)c4nsnc24)N=S=N3)=C1
InChIInChI=1S/C16H10N4S2/c1-2-6-9(5-1)11-13-15(19-21-17-13)12(10-7-3-4-8-10)16-14(11)18-22-20-16/h1-5,7H,6,8H2
InChIKeyFVXOMENLVHAMKG-UHFFFAOYSA-N
XLogP5.10
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.42
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,8-di(cyclopenta-1,3-dien-1-yl)-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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Frequently Asked Questions

What is the IUPAC name of 2,8-di(cyclopenta-1,3-dien-1-yl)-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-di(cyclopenta-1,3-dien-1-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 58517352) is 2,8-di(cyclopenta-1,3-dien-1-yl)-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-di(cyclopenta-1,3-dien-1-yl)-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-di(cyclopenta-1,3-dien-1-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is C1=CCC(c2c3c(c(C4=CC=CC4)c4nsnc24)N=S=N3)=C1.
What is the InChIKey of 2,8-di(cyclopenta-1,3-dien-1-yl)-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 FVXOMENLVHAMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N4S2/c1-2-6-9(5-1)11-13-15(19-21-17-13)12(10-7-3-4-8-10)16-14(11)18-22-20-16/h1-5,7H,6,8H2.
What are the key properties of 2,8-di(cyclopenta-1,3-dien-1-yl)-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene?
2,8-di(cyclopenta-1,3-dien-1-yl)-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 322.42 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-di(cyclopenta-1,3-dien-1-yl)-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 58517352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).