3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene

C32H20O2 — CID 122217580

IUPAC3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene
SMILESC(#Cc1c2c(c(-c3ccccc3)c3ccccc13)C1OOC2c2ccccc21)c1ccccc1
InChIInChI=1S/C32H20O2/c1-3-11-21(12-4-1)19-20-25-23-15-7-8-16-24(23)28(22-13-5-2-6-14-22)30-29(25)31-26-17-9-10-18-27(26)32(30)34-33-31/h1-18,31-32H
InChIKeyZOCRCGFBGPICCK-UHFFFAOYSA-N
MW436.51 g/mol
LogP7.36
Rot. Bonds1

About 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene

3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene (PubChem CID 122217580) has the molecular formula C32H20O2 and a molecular weight of 436.51 g/mol. Its IUPAC name is 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene.

Molecular Properties

Compound Name3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene
PubChem CID122217580
Molecular FormulaC32H20O2
Molecular Weight436.51 g/mol
Exact Mass436.15
IUPAC Name3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene
SMILESC(#Cc1c2c(c(-c3ccccc3)c3ccccc13)C1OOC2c2ccccc21)c1ccccc1
InChIInChI=1S/C32H20O2/c1-3-11-21(12-4-1)19-20-25-23-15-7-8-16-24(23)28(22-13-5-2-6-14-22)30-29(25)31-26-17-9-10-18-27(26)32(30)34-33-31/h1-18,31-32H
InChIKeyZOCRCGFBGPICCK-UHFFFAOYSA-N
XLogP7.36
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 57.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene?
The IUPAC name of 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene (CID 122217580) is 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene.
What is the SMILES notation for 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene?
The canonical SMILES for 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene is C(#Cc1c2c(c(-c3ccccc3)c3ccccc13)C1OOC2c2ccccc21)c1ccccc1.
What is the InChIKey of 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene?
The InChIKey is ZOCRCGFBGPICCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H20O2/c1-3-11-21(12-4-1)19-20-25-23-15-7-8-16-24(23)28(22-13-5-2-6-14-22)30-29(25)31-26-17-9-10-18-27(26)32(30)34-33-31/h1-18,31-32H.
What are the key properties of 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene?
3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene has a molecular weight of 436.51 g/mol, XLogP of 7.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-10-(2-phenylethynyl)-19,20-dioxapentacyclo[10.6.2.02,11.04,9.013,18]icosa-2,4,6,8,10,13,15,17-octaene is sourced from PubChem (CID 122217580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).