1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol

C30H22O2 — CID 30190

IUPAC1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
SMILESOC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22,31-32H
InChIKeyWXTPRAZNOXQAFY-UHFFFAOYSA-N
MW414.50 g/mol
LogP4.87
Rot. Bonds4

About 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol

1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol (PubChem CID 30190) has the molecular formula C30H22O2 and a molecular weight of 414.50 g/mol. Its IUPAC name is 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol.

Molecular Properties

Compound Name1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
PubChem CID30190
Molecular FormulaC30H22O2
Molecular Weight414.50 g/mol
Exact Mass414.16
IUPAC Name1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol
SMILESOC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H22O2/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22,31-32H
InChIKeyWXTPRAZNOXQAFY-UHFFFAOYSA-N
XLogP4.87
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.50
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
The IUPAC name of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol (CID 30190) is 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol.
What is the SMILES notation for 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
The canonical SMILES for 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol is OC(C#CC#CC(O)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
The InChIKey is WXTPRAZNOXQAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O2/c31-29(25-15-5-1-6-16-25,26-17-7-2-8-18-26)23-13-14-24-30(32,27-19-9-3-10-20-27)28-21-11-4-12-22-28/h1-12,15-22,31-32H.
What are the key properties of 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol?
1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol has a molecular weight of 414.50 g/mol, XLogP of 4.87, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,6,6-tetraphenylhexa-2,4-diyne-1,6-diol is sourced from PubChem (CID 30190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).