1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one

C31H18O3 — CID 10906271

IUPAC1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one
SMILESO=C(C#CC1(O)c2ccccc2-c2ccccc21)C#CC1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H18O3/c32-21(17-19-30(33)26-13-5-1-9-22(26)23-10-2-6-14-27(23)30)18-20-31(34)28-15-7-3-11-24(28)25-12-4-8-16-29(25)31/h1-16,33-34H
InChIKeyZKNHXVWFSFNSIT-UHFFFAOYSA-N
MW438.48 g/mol
LogP4.40
Rot. Bonds

About 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one

1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one (PubChem CID 10906271) has the molecular formula C31H18O3 and a molecular weight of 438.48 g/mol. Its IUPAC name is 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one.

Molecular Properties

Compound Name1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one
PubChem CID10906271
Molecular FormulaC31H18O3
Molecular Weight438.48 g/mol
Exact Mass438.13
IUPAC Name1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one
SMILESO=C(C#CC1(O)c2ccccc2-c2ccccc21)C#CC1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C31H18O3/c32-21(17-19-30(33)26-13-5-1-9-22(26)23-10-2-6-14-27(23)30)18-20-31(34)28-15-7-3-11-24(28)25-12-4-8-16-29(25)31/h1-16,33-34H
InChIKeyZKNHXVWFSFNSIT-UHFFFAOYSA-N
XLogP4.40
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.48
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_yne_A(1)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

9-(2-bromoethynyl)fluoren-9-ol
CID 10968066
9-[2-[10-[2-(9-hydroxyfluoren-9-yl)ethynyl]anthracen-9-yl]ethynyl]fluoren-9-ol
CID 5246971
8-hydroxy-8-prop-1-ynylbicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 14813467
11-(2-aminoethynyl)benzo[b]fluoren-11-ol
CID 167138421
9-[3-[3-[3-(9-hydroxyfluoren-9-yl)prop-2-ynoxy]phenoxy]prop-1-ynyl]fluoren-9-ol
CID 139556397
methane;9-methylfluoren-9-ol
CID 160708378
N-benzyl-3-(2-hydroxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaenyl)prop-2-ynamide
CID 10248276
7-prop-1-ynylbenzo[c]fluoren-7-ol
CID 164808851
bis(9,9'-spirobi[fluorene]-4'-yl)methanone
CID 90059622
9-(iodomethyl)fluoren-9-ol
CID 135158118
2,2,3,3-tetrahydroxyinden-1-one
CID 141431232
14-phenyltetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-ol
CID 13358152

Frequently Asked Questions

What is the IUPAC name of 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one?
The IUPAC name of 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one (CID 10906271) is 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one.
What is the SMILES notation for 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one?
The canonical SMILES for 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one is O=C(C#CC1(O)c2ccccc2-c2ccccc21)C#CC1(O)c2ccccc2-c2ccccc21.
What is the InChIKey of 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one?
The InChIKey is ZKNHXVWFSFNSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18O3/c32-21(17-19-30(33)26-13-5-1-9-22(26)23-10-2-6-14-27(23)30)18-20-31(34)28-15-7-3-11-24(28)25-12-4-8-16-29(25)31/h1-16,33-34H.
What are the key properties of 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one?
1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one has a molecular weight of 438.48 g/mol, XLogP of 4.40, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis(9-hydroxyfluoren-9-yl)penta-1,4-diyn-3-one is sourced from PubChem (CID 10906271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).