4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione

C48H50O2S4 — CID 132534641

IUPAC4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3ccc4c(c3)C3C(=O)C(=O)C4c4cc(-c5ccc(-c6ccc(CC(CC)CCCC)s6)s5)ccc43)s2)s1
InChIInChI=1S/C48H50O2S4/c1-5-9-11-29(7-3)25-33-15-19-41(51-33)43-23-21-39(53-43)31-13-17-35-37(27-31)45-36-18-14-32(28-38(36)46(35)48(50)47(45)49)40-22-24-44(54-40)42-20-16-34(52-42)26-30(8-4)12-10-6-2/h13-24,27-30,45-46H,5-12,25-26H2,1-4H3
InChIKeyDJEUELZHCUFTTQ-UHFFFAOYSA-N
MW787.19 g/mol
LogP14.85
Rot. Bonds16

About 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione

4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione (PubChem CID 132534641) has the molecular formula C48H50O2S4 and a molecular weight of 787.19 g/mol. Its IUPAC name is 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione.

Molecular Properties

Compound Name4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
PubChem CID132534641
Molecular FormulaC48H50O2S4
Molecular Weight787.19 g/mol
Exact Mass786.27
IUPAC Name4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione
SMILESCCCCC(CC)Cc1ccc(-c2ccc(-c3ccc4c(c3)C3C(=O)C(=O)C4c4cc(-c5ccc(-c6ccc(CC(CC)CCCC)s6)s5)ccc43)s2)s1
InChIInChI=1S/C48H50O2S4/c1-5-9-11-29(7-3)25-33-15-19-41(51-33)43-23-21-39(53-43)31-13-17-35-37(27-31)45-36-18-14-32(28-38(36)46(35)48(50)47(45)49)40-22-24-44(54-40)42-20-16-34(52-42)26-30(8-4)12-10-6-2/h13-24,27-30,45-46H,5-12,25-26H2,1-4H3
InChIKeyDJEUELZHCUFTTQ-UHFFFAOYSA-N
XLogP14.85
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.19
LogP ≤ 514.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The IUPAC name of 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione (CID 132534641) is 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione.
What is the SMILES notation for 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The canonical SMILES for 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione is CCCCC(CC)Cc1ccc(-c2ccc(-c3ccc4c(c3)C3C(=O)C(=O)C4c4cc(-c5ccc(-c6ccc(CC(CC)CCCC)s6)s5)ccc43)s2)s1.
What is the InChIKey of 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
The InChIKey is DJEUELZHCUFTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50O2S4/c1-5-9-11-29(7-3)25-33-15-19-41(51-33)43-23-21-39(53-43)31-13-17-35-37(27-31)45-36-18-14-32(28-38(36)46(35)48(50)47(45)49)40-22-24-44(54-40)42-20-16-34(52-42)26-30(8-4)12-10-6-2/h13-24,27-30,45-46H,5-12,25-26H2,1-4H3.
What are the key properties of 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione?
4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione has a molecular weight of 787.19 g/mol, XLogP of 14.85, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-bis[5-[5-(2-ethylhexyl)thiophen-2-yl]thiophen-2-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9(14),10,12-hexaene-15,16-dione is sourced from PubChem (CID 132534641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).