7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone

C32H14O6 — CID 56632747

IUPAC7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
SMILESO=c1oc(=O)c2c1c(-c1ccccc1)c1ccc3c4c(=O)oc(=O)c4c(-c4ccccc4)c4ccc2c1c43
InChIInChI=1S/C32H14O6/c33-29-25-19-14-12-18-22(16-9-5-2-6-10-16)28-26(30(34)38-32(28)36)20-13-11-17(23(19)24(18)20)21(27(25)31(35)37-29)15-7-3-1-4-8-15/h1-14H
InChIKeyZJKKBHVBJCNGII-UHFFFAOYSA-N
MW494.46 g/mol
LogP5.73
Rot. Bonds2

About 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone

7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone (PubChem CID 56632747) has the molecular formula C32H14O6 and a molecular weight of 494.46 g/mol. Its IUPAC name is 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone.

Molecular Properties

Compound Name7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
PubChem CID56632747
Molecular FormulaC32H14O6
Molecular Weight494.46 g/mol
Exact Mass494.08
IUPAC Name7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone
SMILESO=c1oc(=O)c2c1c(-c1ccccc1)c1ccc3c4c(=O)oc(=O)c4c(-c4ccccc4)c4ccc2c1c43
InChIInChI=1S/C32H14O6/c33-29-25-19-14-12-18-22(16-9-5-2-6-10-16)28-26(30(34)38-32(28)36)20-13-11-17(23(19)24(18)20)21(27(25)31(35)37-29)15-7-3-1-4-8-15/h1-14H
InChIKeyZJKKBHVBJCNGII-UHFFFAOYSA-N
XLogP5.73
TPSA94.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.46
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
The IUPAC name of 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone (CID 56632747) is 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone.
What is the SMILES notation for 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
The canonical SMILES for 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone is O=c1oc(=O)c2c1c(-c1ccccc1)c1ccc3c4c(=O)oc(=O)c4c(-c4ccccc4)c4ccc2c1c43.
What is the InChIKey of 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
The InChIKey is ZJKKBHVBJCNGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H14O6/c33-29-25-19-14-12-18-22(16-9-5-2-6-10-16)28-26(30(34)38-32(28)36)20-13-11-17(23(19)24(18)20)21(27(25)31(35)37-29)15-7-3-1-4-8-15/h1-14H.
What are the key properties of 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone?
7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone has a molecular weight of 494.46 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,17-diphenyl-4,14-dioxahexacyclo[9.9.2.02,6.08,21.012,16.018,22]docosa-1(21),2(6),7,9,11(22),12(16),17,19-octaene-3,5,13,15-tetrone is sourced from PubChem (CID 56632747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).