6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione

C36H42O2 — CID 91570017

IUPAC6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione
SMILESO=C1C2CC(c3ccccc3)CCC2C2C1CCC1C2CCC2C(=O)C3CC(c4ccccc4)CCC3C21
InChIInChI=1S/C36H42O2/c37-35-29-17-15-26-25(33(29)27-13-11-23(19-31(27)35)21-7-3-1-4-8-21)16-18-30-34(26)28-14-12-24(20-32(28)36(30)38)22-9-5-2-6-10-22/h1-10,23-34H,11-20H2
InChIKeyZOYNGRHVTWCESN-UHFFFAOYSA-N
MW506.73 g/mol
LogP7.84
Rot. Bonds2

About 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione

6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione (PubChem CID 91570017) has the molecular formula C36H42O2 and a molecular weight of 506.73 g/mol. Its IUPAC name is 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione.

Molecular Properties

Compound Name6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione
PubChem CID91570017
Molecular FormulaC36H42O2
Molecular Weight506.73 g/mol
Exact Mass506.32
IUPAC Name6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione
SMILESO=C1C2CC(c3ccccc3)CCC2C2C1CCC1C2CCC2C(=O)C3CC(c4ccccc4)CCC3C21
InChIInChI=1S/C36H42O2/c37-35-29-17-15-26-25(33(29)27-13-11-23(19-31(27)35)21-7-3-1-4-8-21)16-18-30-34(26)28-14-12-24(20-32(28)36(30)38)22-9-5-2-6-10-22/h1-10,23-34H,11-20H2
InChIKeyZOYNGRHVTWCESN-UHFFFAOYSA-N
XLogP7.84
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.73
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione?
The IUPAC name of 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione (CID 91570017) is 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione.
What is the SMILES notation for 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione?
The canonical SMILES for 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione is O=C1C2CC(c3ccccc3)CCC2C2C1CCC1C2CCC2C(=O)C3CC(c4ccccc4)CCC3C21.
What is the InChIKey of 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione?
The InChIKey is ZOYNGRHVTWCESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H42O2/c37-35-29-17-15-26-25(33(29)27-13-11-23(19-31(27)35)21-7-3-1-4-8-21)16-18-30-34(26)28-14-12-24(20-32(28)36(30)38)22-9-5-2-6-10-22/h1-10,23-34H,11-20H2.
What are the key properties of 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione?
6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione has a molecular weight of 506.73 g/mol, XLogP of 7.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,18-diphenylhexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosane-9,21-dione is sourced from PubChem (CID 91570017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).