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

C26H10Cl4N4S4 — CID 122547669

IUPAC2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESClc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(Cl)c(Cl)c6)s5)c5nsnc35)N=S=N4)s2)cc1Cl
InChIInChI=1S/C26H10Cl4N4S4/c27-13-3-1-11(9-15(13)29)17-5-7-19(35-17)21-23-25(33-37-31-23)22(26-24(21)32-38-34-26)20-8-6-18(36-20)12-2-4-14(28)16(30)10-12/h1-10H
InChIKeyLMGBMXZJSPEGOG-UHFFFAOYSA-N
MW648.47 g/mol
LogP11.82
Rot. Bonds4

About 2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-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-bis[5-(3,4-dichlorophenyl)thiophen-2-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 122547669) has the molecular formula C26H10Cl4N4S4 and a molecular weight of 648.47 g/mol. Its IUPAC name is 2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-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-bis[5-(3,4-dichlorophenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
PubChem CID122547669
Molecular FormulaC26H10Cl4N4S4
Molecular Weight648.47 g/mol
Exact Mass645.85
IUPAC Name2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
SMILESClc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(Cl)c(Cl)c6)s5)c5nsnc35)N=S=N4)s2)cc1Cl
InChIInChI=1S/C26H10Cl4N4S4/c27-13-3-1-11(9-15(13)29)17-5-7-19(35-17)21-23-25(33-37-31-23)22(26-24(21)32-38-34-26)20-8-6-18(36-20)12-2-4-14(28)16(30)10-12/h1-10H
InChIKeyLMGBMXZJSPEGOG-UHFFFAOYSA-N
XLogP11.82
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.47
LogP ≤ 511.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-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-bis[5-(3,4-dichlorophenyl)thiophen-2-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-bis[5-(3,4-dichlorophenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene (CID 122547669) is 2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-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-bis[5-(3,4-dichlorophenyl)thiophen-2-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-bis[5-(3,4-dichlorophenyl)thiophen-2-yl]-5λ4,11-dithia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene is Clc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(Cl)c(Cl)c6)s5)c5nsnc35)N=S=N4)s2)cc1Cl.
What is the InChIKey of 2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-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 LMGBMXZJSPEGOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H10Cl4N4S4/c27-13-3-1-11(9-15(13)29)17-5-7-19(35-17)21-23-25(33-37-31-23)22(26-24(21)32-38-34-26)20-8-6-18(36-20)12-2-4-14(28)16(30)10-12/h1-10H.
What are the key properties of 2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-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-bis[5-(3,4-dichlorophenyl)thiophen-2-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 648.47 g/mol, XLogP of 11.82, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[5-(3,4-dichlorophenyl)thiophen-2-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 122547669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).