9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol

C41H50O3 — CID 101242540

IUPAC9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol
SMILESCCCCCCCCOc1cccc(-c2cc(OCCCCCCCC)ccc2C2(O)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C41H50O3/c1-3-5-7-9-11-17-28-43-33-21-19-20-32(30-33)37-31-34(44-29-18-12-10-8-6-4-2)26-27-40(37)41(42)38-24-15-13-22-35(38)36-23-14-16-25-39(36)41/h13-16,19-27,30-31,42H,3-12,17-18,28-29H2,1-2H3
InChIKeyIOYXCZMLTITJAM-UHFFFAOYSA-N
MW590.85 g/mol
LogP11.10
Rot. Bonds18

About 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol

9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol (PubChem CID 101242540) has the molecular formula C41H50O3 and a molecular weight of 590.85 g/mol. Its IUPAC name is 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol.

Molecular Properties

Compound Name9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol
PubChem CID101242540
Molecular FormulaC41H50O3
Molecular Weight590.85 g/mol
Exact Mass590.38
IUPAC Name9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol
SMILESCCCCCCCCOc1cccc(-c2cc(OCCCCCCCC)ccc2C2(O)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C41H50O3/c1-3-5-7-9-11-17-28-43-33-21-19-20-32(30-33)37-31-34(44-29-18-12-10-8-6-4-2)26-27-40(37)41(42)38-24-15-13-22-35(38)36-23-14-16-25-39(36)41/h13-16,19-27,30-31,42H,3-12,17-18,28-29H2,1-2H3
InChIKeyIOYXCZMLTITJAM-UHFFFAOYSA-N
XLogP11.10
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.85
LogP ≤ 511.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,3-dihexadecoxybenzene
CID 12686834
4-(3-octadecoxyphenyl)phenol
CID 91091323
2-[9-[6-[4-[6-[9-(2-hydroxy-4-octoxyphenyl)fluoren-9-yl]naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]fluoren-9-yl]-5-octoxyphenol
CID 118667882
9-[4-[4-[4-(9-hydroxyfluoren-9-yl)phenoxy]butoxy]phenyl]fluoren-9-ol
CID 118667902
7-(3-octadecoxyphenyl)-7-phenylbicyclo[4.1.0]hepta-1,3,5-triene
CID 70303959
1-methyl-3-(3-octoxyphenyl)-5-phenylpyridin-4-one
CID 21320696
3-(3-hexoxyphenyl)-1-methyl-5-phenylpyridin-4-one
CID 23276833
6,7-dichloro-5,8-bis(9,9-dioctylfluoren-2-yl)-2,3-bis(3-octoxyphenyl)quinoxaline
CID 122383256
3-dodecoxyphenol
CID 15719132
6-[9-[6-[4-[6-[9-(6-hydroxynaphthalen-2-yl)fluoren-9-yl]naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]fluoren-9-yl]naphthalen-2-ol;2-[9-[6-[4-[6-[9-(2-hydroxy-4-octoxyphenyl)fluoren-9-yl]naphthalen-2-yl]oxybutoxy]naphthalen-2-yl]fluoren-9-yl]-5-octoxyphenol
CID 161116594
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
2-(3-hexoxyphenyl)-5-(4-hexoxyphenyl)pyrimidine
CID 19386230

Frequently Asked Questions

What is the IUPAC name of 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol?
The IUPAC name of 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol (CID 101242540) is 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol.
What is the SMILES notation for 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol?
The canonical SMILES for 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol is CCCCCCCCOc1cccc(-c2cc(OCCCCCCCC)ccc2C2(O)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol?
The InChIKey is IOYXCZMLTITJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50O3/c1-3-5-7-9-11-17-28-43-33-21-19-20-32(30-33)37-31-34(44-29-18-12-10-8-6-4-2)26-27-40(37)41(42)38-24-15-13-22-35(38)36-23-14-16-25-39(36)41/h13-16,19-27,30-31,42H,3-12,17-18,28-29H2,1-2H3.
What are the key properties of 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol?
9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol has a molecular weight of 590.85 g/mol, XLogP of 11.10, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-octoxy-2-(3-octoxyphenyl)phenyl]fluoren-9-ol is sourced from PubChem (CID 101242540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).