2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene

C44H50N4OS3 — CID 134195684

IUPAC2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CCC(CC)CCCC)cc6)s5)c5nonc35)N=S=N4)s2)cc1
InChIInChI=1S/C44H50N4OS3/c1-5-9-11-29(7-3)13-15-31-17-21-33(22-18-31)35-25-27-37(50-35)39-41-42(46-49-45-41)40(44-43(39)47-52-48-44)38-28-26-36(51-38)34-23-19-32(20-24-34)16-14-30(8-4)12-10-6-2/h17-30H,5-16H2,1-4H3
InChIKeyQHXOAYBQJCAZNK-UHFFFAOYSA-N
MW747.11 g/mol
LogP15.04
Rot. Bonds18

About 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene

2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene (PubChem CID 134195684) has the molecular formula C44H50N4OS3 and a molecular weight of 747.11 g/mol. Its IUPAC name is 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene.

Molecular Properties

Compound Name2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
PubChem CID134195684
Molecular FormulaC44H50N4OS3
Molecular Weight747.11 g/mol
Exact Mass746.31
IUPAC Name2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene
SMILESCCCCC(CC)CCc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CCC(CC)CCCC)cc6)s5)c5nonc35)N=S=N4)s2)cc1
InChIInChI=1S/C44H50N4OS3/c1-5-9-11-29(7-3)13-15-31-17-21-33(22-18-31)35-25-27-37(50-35)39-41-42(46-49-45-41)40(44-43(39)47-52-48-44)38-28-26-36(51-38)34-23-19-32(20-24-34)16-14-30(8-4)12-10-6-2/h17-30H,5-16H2,1-4H3
InChIKeyQHXOAYBQJCAZNK-UHFFFAOYSA-N
XLogP15.04
TPSA63.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.11
LogP ≤ 515.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene with MolForge

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Related Compounds

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
6-[4-[4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazol-6-yl]phenyl]-4,8-bis[5-(2-ethylhexyl)thiophen-2-yl]-5H-imidazo[4,5-f][2,1,3]benzoxadiazole
CID 163726488
2,6-bis(3-ethylheptyl)naphthalene
CID 91473805
2,8-bis(5-bromo-4-methylthiophen-2-yl)-11-(2-ethylhexyl)-5λ4-thia-4,6,10,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),2,4,5,7,9-hexaene
CID 170258852
4-[4-[5-[4-(3-ethylheptyl)-2-fluorophenyl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]aniline
CID 146533190
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
ethane;N-[4-(3-ethylheptyl)phenyl]-4-methyl-N-phenylaniline
CID 145203938
1,2,3,4,5,6-hexakis[4-(2-ethylhexyl)phenyl]benzene
CID 131637875
2,4,6-tris[5-(4-butylphenyl)thiophen-2-yl]pyrimidine
CID 122204785
2,6-bis[5-(4-butylphenyl)thiophen-2-yl]pyrazine
CID 59488717
2,8-bis[5-[4-(1,1-difluorobutoxy)phenyl]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 134195678
3-ethylundecylbenzene
CID 101046196

Frequently Asked Questions

What is the IUPAC name of 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
The IUPAC name of 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene (CID 134195684) is 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene.
What is the SMILES notation for 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
The canonical SMILES for 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene is CCCCC(CC)CCc1ccc(-c2ccc(-c3c4c(c(-c5ccc(-c6ccc(CCC(CC)CCCC)cc6)s5)c5nonc35)N=S=N4)s2)cc1.
What is the InChIKey of 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
The InChIKey is QHXOAYBQJCAZNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N4OS3/c1-5-9-11-29(7-3)13-15-31-17-21-33(22-18-31)35-25-27-37(50-35)39-41-42(46-49-45-41)40(44-43(39)47-52-48-44)38-28-26-36(51-38)34-23-19-32(20-24-34)16-14-30(8-4)12-10-6-2/h17-30H,5-16H2,1-4H3.
What are the key properties of 2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene?
2,8-bis[5-[4-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene has a molecular weight of 747.11 g/mol, XLogP of 15.04, 18 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-(3-ethylheptyl)phenyl]thiophen-2-yl]-5-oxa-11λ4-thia-4,6,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-1,3,6,8,10,11-hexaene is sourced from PubChem (CID 134195684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).