3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene

C46H46S2 — CID 175734952

IUPAC3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene
SMILESCCCCCCc1ccc2c(c1)Cc1cc(-c3csc(-c4cccs4)c3-c3ccc4c(c3)Cc3cc(CCCCCC)ccc3-4)ccc1-2
InChIInChI=1S/C46H46S2/c1-3-5-7-9-12-31-15-19-39-35(24-31)28-37-26-33(17-21-41(37)39)43-30-48-46(44-14-11-23-47-44)45(43)34-18-22-42-38(27-34)29-36-25-32(16-20-40(36)42)13-10-8-6-4-2/h11,14-27,30H,3-10,12-13,28-29H2,1-2H3
InChIKeyJDWDOPUOBPJGTA-UHFFFAOYSA-N
MW663.01 g/mol
LogP14.20
Rot. Bonds13

About 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene

3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene (PubChem CID 175734952) has the molecular formula C46H46S2 and a molecular weight of 663.01 g/mol. Its IUPAC name is 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene.

Molecular Properties

Compound Name3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene
PubChem CID175734952
Molecular FormulaC46H46S2
Molecular Weight663.01 g/mol
Exact Mass662.30
IUPAC Name3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene
SMILESCCCCCCc1ccc2c(c1)Cc1cc(-c3csc(-c4cccs4)c3-c3ccc4c(c3)Cc3cc(CCCCCC)ccc3-4)ccc1-2
InChIInChI=1S/C46H46S2/c1-3-5-7-9-12-31-15-19-39-35(24-31)28-37-26-33(17-21-41(37)39)43-30-48-46(44-14-11-23-47-44)45(43)34-18-22-42-38(27-34)29-36-25-32(16-20-40(36)42)13-10-8-6-4-2/h11,14-27,30H,3-10,12-13,28-29H2,1-2H3
InChIKeyJDWDOPUOBPJGTA-UHFFFAOYSA-N
XLogP14.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.01
LogP ≤ 514.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene?
The IUPAC name of 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene (CID 175734952) is 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene.
What is the SMILES notation for 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene?
The canonical SMILES for 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene is CCCCCCc1ccc2c(c1)Cc1cc(-c3csc(-c4cccs4)c3-c3ccc4c(c3)Cc3cc(CCCCCC)ccc3-4)ccc1-2.
What is the InChIKey of 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene?
The InChIKey is JDWDOPUOBPJGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H46S2/c1-3-5-7-9-12-31-15-19-39-35(24-31)28-37-26-33(17-21-41(37)39)43-30-48-46(44-14-11-23-47-44)45(43)34-18-22-42-38(27-34)29-36-25-32(16-20-40(36)42)13-10-8-6-4-2/h11,14-27,30H,3-10,12-13,28-29H2,1-2H3.
What are the key properties of 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene?
3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene has a molecular weight of 663.01 g/mol, XLogP of 14.20, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(7-hexyl-9H-fluoren-2-yl)-2-thiophen-2-ylthiophene is sourced from PubChem (CID 175734952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).