2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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

C38H36F2N4S4 — CID 122547715

IUPAC2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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
SMILESCCCCCCCCCCC(F)(F)c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C)cc6)s5)c5nsnc35)N=S=N4)s2)cc1
InChIInChI=1S/C38H36F2N4S4/c1-3-4-5-6-7-8-9-10-23-38(39,40)27-17-15-26(16-18-27)29-20-22-31(46-29)33-36-34(41-47-43-36)32(35-37(33)44-48-42-35)30-21-19-28(45-30)25-13-11-24(2)12-14-25/h11-22H,3-10,23H2,1-2H3
InChIKeyVRMXFSNDNJUCBR-UHFFFAOYSA-N
MW715.00 g/mol
LogP14.14
Rot. Bonds14

About 2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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 122547715) has the molecular formula C38H36F2N4S4 and a molecular weight of 715.00 g/mol. Its IUPAC name is 2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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 CID122547715
Molecular FormulaC38H36F2N4S4
Molecular Weight715.00 g/mol
Exact Mass714.18
IUPAC Name2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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
SMILESCCCCCCCCCCC(F)(F)c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C)cc6)s5)c5nsnc35)N=S=N4)s2)cc1
InChIInChI=1S/C38H36F2N4S4/c1-3-4-5-6-7-8-9-10-23-38(39,40)27-17-15-26(16-18-27)29-20-22-31(46-29)33-36-34(41-47-43-36)32(35-37(33)44-48-42-35)30-21-19-28(45-30)25-13-11-24(2)12-14-25/h11-22H,3-10,23H2,1-2H3
InChIKeyVRMXFSNDNJUCBR-UHFFFAOYSA-N
XLogP14.14
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500715.00
LogP ≤ 514.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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 122547715) is 2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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 CCCCCCCCCCC(F)(F)c1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(C)cc6)s5)c5nsnc35)N=S=N4)s2)cc1.
What is the InChIKey of 2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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 VRMXFSNDNJUCBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36F2N4S4/c1-3-4-5-6-7-8-9-10-23-38(39,40)27-17-15-26(16-18-27)29-20-22-31(46-29)33-36-34(41-47-43-36)32(35-37(33)44-48-42-35)30-21-19-28(45-30)25-13-11-24(2)12-14-25/h11-22H,3-10,23H2,1-2H3.
What are the key properties of 2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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 715.00 g/mol, XLogP of 14.14, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[4-(1,1-difluoroundecyl)phenyl]thiophen-2-yl]-8-[5-(4-methylphenyl)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 122547715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).