6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene

C40H50Br4S4 — CID 176591771

IUPAC6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene
SMILESCCCCCCCCCCCc1csc2c(Br)c(-c3ccc(-c4sc5c(CCCCCCCCCCC)csc5c4Br)c(Br)c3Br)sc12
InChIInChI=1S/C40H50Br4S4/c1-3-5-7-9-11-13-15-17-19-21-27-25-45-39-33(43)37(47-35(27)39)29-23-24-30(32(42)31(29)41)38-34(44)40-36(48-38)28(26-46-40)22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyRIJZPEKXTRIAJX-UHFFFAOYSA-N
MW978.72 g/mol
LogP18.77
Rot. Bonds22

About 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene

6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene (PubChem CID 176591771) has the molecular formula C40H50Br4S4 and a molecular weight of 978.72 g/mol. Its IUPAC name is 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene.

Molecular Properties

Compound Name6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene
PubChem CID176591771
Molecular FormulaC40H50Br4S4
Molecular Weight978.72 g/mol
Exact Mass973.95
IUPAC Name6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene
SMILESCCCCCCCCCCCc1csc2c(Br)c(-c3ccc(-c4sc5c(CCCCCCCCCCC)csc5c4Br)c(Br)c3Br)sc12
InChIInChI=1S/C40H50Br4S4/c1-3-5-7-9-11-13-15-17-19-21-27-25-45-39-33(43)37(47-35(27)39)29-23-24-30(32(42)31(29)41)38-34(44)40-36(48-38)28(26-46-40)22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3
InChIKeyRIJZPEKXTRIAJX-UHFFFAOYSA-N
XLogP18.77
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500978.72
LogP ≤ 518.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene?
The IUPAC name of 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene (CID 176591771) is 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene.
What is the SMILES notation for 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene?
The canonical SMILES for 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene is CCCCCCCCCCCc1csc2c(Br)c(-c3ccc(-c4sc5c(CCCCCCCCCCC)csc5c4Br)c(Br)c3Br)sc12.
What is the InChIKey of 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene?
The InChIKey is RIJZPEKXTRIAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50Br4S4/c1-3-5-7-9-11-13-15-17-19-21-27-25-45-39-33(43)37(47-35(27)39)29-23-24-30(32(42)31(29)41)38-34(44)40-36(48-38)28(26-46-40)22-20-18-16-14-12-10-8-6-4-2/h23-26H,3-22H2,1-2H3.
What are the key properties of 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene?
6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene has a molecular weight of 978.72 g/mol, XLogP of 18.77, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-[2,3-dibromo-4-(6-bromo-3-undecylthieno[3,2-b]thiophen-5-yl)phenyl]-3-undecylthieno[3,2-b]thiophene is sourced from PubChem (CID 176591771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).