2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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

C42H44F2N4S4 — CID 138651477

IUPAC2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CC(CC)CCCC)cc6F)s5)c5nsnc35)N=S=N4)s2)c(F)c1
InChIInChI=1S/C42H44F2N4S4/c1-5-9-11-25(7-3)21-27-13-15-29(31(43)23-27)33-17-19-35(49-33)37-39-41(47-51-45-39)38(42-40(37)46-52-48-42)36-20-18-34(50-36)30-16-14-28(24-32(30)44)22-26(8-4)12-10-6-2/h13-20,23-26H,5-12,21-22H2,1-4H3
InChIKeyKBRYYWHGYBETMF-UHFFFAOYSA-N
MW771.11 g/mol
LogP15.00
Rot. Bonds16

About 2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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-[4-(2-ethylhexyl)-2-fluorophenyl]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 138651477) has the molecular formula C42H44F2N4S4 and a molecular weight of 771.11 g/mol. Its IUPAC name is 2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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-[4-(2-ethylhexyl)-2-fluorophenyl]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 CID138651477
Molecular FormulaC42H44F2N4S4
Molecular Weight771.11 g/mol
Exact Mass770.24
IUPAC Name2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CC(CC)CCCC)cc6F)s5)c5nsnc35)N=S=N4)s2)c(F)c1
InChIInChI=1S/C42H44F2N4S4/c1-5-9-11-25(7-3)21-27-13-15-29(31(43)23-27)33-17-19-35(49-33)37-39-41(47-51-45-39)38(42-40(37)46-52-48-42)36-20-18-34(50-36)30-16-14-28(24-32(30)44)22-26(8-4)12-10-6-2/h13-20,23-26H,5-12,21-22H2,1-4H3
InChIKeyKBRYYWHGYBETMF-UHFFFAOYSA-N
XLogP15.00
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.11
LogP ≤ 515.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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-[4-(2-ethylhexyl)-2-fluorophenyl]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-[4-(2-ethylhexyl)-2-fluorophenyl]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 138651477) is 2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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-[4-(2-ethylhexyl)-2-fluorophenyl]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-[4-(2-ethylhexyl)-2-fluorophenyl]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 CCCCC(CC)Cc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CC(CC)CCCC)cc6F)s5)c5nsnc35)N=S=N4)s2)c(F)c1.
What is the InChIKey of 2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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 KBRYYWHGYBETMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44F2N4S4/c1-5-9-11-25(7-3)21-27-13-15-29(31(43)23-27)33-17-19-35(49-33)37-39-41(47-51-45-39)38(42-40(37)46-52-48-42)36-20-18-34(50-36)30-16-14-28(24-32(30)44)22-26(8-4)12-10-6-2/h13-20,23-26H,5-12,21-22H2,1-4H3.
What are the key properties of 2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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-[4-(2-ethylhexyl)-2-fluorophenyl]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 771.11 g/mol, XLogP of 15.00, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-bis[5-[4-(2-ethylhexyl)-2-fluorophenyl]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 138651477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).