9,9-bis(4-prop-2-ynoxyphenyl)fluorene

C31H22O2 — CID 23528410

IUPAC9,9-bis(4-prop-2-ynoxyphenyl)fluorene
SMILESC#CCOc1ccc(C2(c3ccc(OCC#C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H22O2/c1-3-21-32-25-17-13-23(14-18-25)31(24-15-19-26(20-16-24)33-22-4-2)29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h1-2,5-20H,21-22H2
InChIKeyIWHVKEDLURQIGZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP6.07
Rot. Bonds6

About 9,9-bis(4-prop-2-ynoxyphenyl)fluorene

9,9-bis(4-prop-2-ynoxyphenyl)fluorene (PubChem CID 23528410) has the molecular formula C31H22O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 9,9-bis(4-prop-2-ynoxyphenyl)fluorene.

Molecular Properties

Compound Name9,9-bis(4-prop-2-ynoxyphenyl)fluorene
PubChem CID23528410
Molecular FormulaC31H22O2
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name9,9-bis(4-prop-2-ynoxyphenyl)fluorene
SMILESC#CCOc1ccc(C2(c3ccc(OCC#C)cc3)c3ccccc3-c3ccccc32)cc1
InChIInChI=1S/C31H22O2/c1-3-21-32-25-17-13-23(14-18-25)31(24-15-19-26(20-16-24)33-22-4-2)29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h1-2,5-20H,21-22H2
InChIKeyIWHVKEDLURQIGZ-UHFFFAOYSA-N
XLogP6.07
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

Etofenprox
CID 71245
9H-Fluorene, 9-((4-methoxyphenyl)methylene)-
CID 94987
9,9-Bis[4-(2-hydroxyethoxy)phenyl]fluorene
CID 3764404
Benzene, 1,1'-(1-phenylethylidene)bis(4-(heptyloxy)-
CID 118993836
Oxirane, 2,2'-[9H-fluoren-9-ylidenebis(4,1-phenyleneoxymethylene)]bis-
CID 93249
Deoxyriccardin C
CID 24860516
4,4'-Diphenoxy-1,1'-biphenyl
CID 297555
Benzene, 1-(1-methyl-1-phenylethyl)-4-(phenylmethoxy)-
CID 110267
1,2-Propanediol, 3-(p-(9-fluorenylmethyl)phenoxy)-
CID 121556
Benzene, 1-((2-(4-methoxyphenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067110
Benzene, 1-phenoxy-3-((2-(4-propoxyphenyl)-2-methylpropoxy)methyl)-
CID 3067162
Benzene, 1-((2-(4-(cyclopentyloxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067166

Frequently Asked Questions

What is the IUPAC name of 9,9-bis(4-prop-2-ynoxyphenyl)fluorene?
The IUPAC name of 9,9-bis(4-prop-2-ynoxyphenyl)fluorene (CID 23528410) is 9,9-bis(4-prop-2-ynoxyphenyl)fluorene.
What is the SMILES notation for 9,9-bis(4-prop-2-ynoxyphenyl)fluorene?
The canonical SMILES for 9,9-bis(4-prop-2-ynoxyphenyl)fluorene is C#CCOc1ccc(C2(c3ccc(OCC#C)cc3)c3ccccc3-c3ccccc32)cc1.
What is the InChIKey of 9,9-bis(4-prop-2-ynoxyphenyl)fluorene?
The InChIKey is IWHVKEDLURQIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22O2/c1-3-21-32-25-17-13-23(14-18-25)31(24-15-19-26(20-16-24)33-22-4-2)29-11-7-5-9-27(29)28-10-6-8-12-30(28)31/h1-2,5-20H,21-22H2.
What are the key properties of 9,9-bis(4-prop-2-ynoxyphenyl)fluorene?
9,9-bis(4-prop-2-ynoxyphenyl)fluorene has a molecular weight of 426.52 g/mol, XLogP of 6.07, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(4-prop-2-ynoxyphenyl)fluorene is sourced from PubChem (CID 23528410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).