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2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol

C45H34O4S2 — CID 154629934

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol
SMILESOCCOc1ccc(C2(c3ccc(OCCO)c4ccccc34)c3c(-c4ccsc4)cccc3-c3cccc(-c4ccsc4)c32)c2ccccc12
InChIInChI=1S/C45H34O4S2/c46-21-23-48-41-17-15-39(33-7-1-3-9-35(33)41)45(40-16-18-42(49-24-22-47)36-10-4-2-8-34(36)40)43-31(29-19-25-50-27-29)11-5-13-37(43)38-14-6-12-32(44(38)45)30-20-26-51-28-30/h1-20,25-28,46-47H,21-24H2
InChIKeyWYDKEHNUPFRXPV-UHFFFAOYSA-N
MW702.90 g/mol
LogP10.56
Rot. Bonds10

About 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol

2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol (PubChem CID 154629934) has the molecular formula C45H34O4S2 and a molecular weight of 702.90 g/mol. Its IUPAC name is 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol.

Molecular Properties

Compound Name2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol
PubChem CID154629934
Molecular FormulaC45H34O4S2
Molecular Weight702.90 g/mol
Exact Mass702.19
IUPAC Name2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol
SMILESOCCOc1ccc(C2(c3ccc(OCCO)c4ccccc34)c3c(-c4ccsc4)cccc3-c3cccc(-c4ccsc4)c32)c2ccccc12
InChIInChI=1S/C45H34O4S2/c46-21-23-48-41-17-15-39(33-7-1-3-9-35(33)41)45(40-16-18-42(49-24-22-47)36-10-4-2-8-34(36)40)43-31(29-19-25-50-27-29)11-5-13-37(43)38-14-6-12-32(44(38)45)30-20-26-51-28-30/h1-20,25-28,46-47H,21-24H2
InChIKeyWYDKEHNUPFRXPV-UHFFFAOYSA-N
XLogP10.56
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.90
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol?
The IUPAC name of 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol (CID 154629934) is 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol.
What is the SMILES notation for 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol?
The canonical SMILES for 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol is OCCOc1ccc(C2(c3ccc(OCCO)c4ccccc34)c3c(-c4ccsc4)cccc3-c3cccc(-c4ccsc4)c32)c2ccccc12.
What is the InChIKey of 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol?
The InChIKey is WYDKEHNUPFRXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H34O4S2/c46-21-23-48-41-17-15-39(33-7-1-3-9-35(33)41)45(40-16-18-42(49-24-22-47)36-10-4-2-8-34(36)40)43-31(29-19-25-50-27-29)11-5-13-37(43)38-14-6-12-32(44(38)45)30-20-26-51-28-30/h1-20,25-28,46-47H,21-24H2.
What are the key properties of 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol?
2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol has a molecular weight of 702.90 g/mol, XLogP of 10.56, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[9-[4-(2-hydroxyethoxy)naphthalen-1-yl]-1,8-di(thiophen-3-yl)fluoren-9-yl]naphthalen-1-yl]oxyethanol is sourced from PubChem (CID 154629934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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