2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one

C60H46O — CID 90108263

IUPAC2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one
SMILESO=C1C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C60H46O/c61-56-55(46-28-10-1-11-29-46)57(47-30-12-2-13-31-47,48-32-14-3-15-33-48)59(51-38-20-6-21-39-51,52-40-22-7-23-41-52)60(53-42-24-8-25-43-53,54-44-26-9-27-45-54)58(56,49-34-16-4-17-35-49)50-36-18-5-19-37-50/h1-45,55H
InChIKeyNPJJNNXMWJPTBH-UHFFFAOYSA-N
MW783.03 g/mol
LogP13.30
Rot. Bonds9

About 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one

2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one (PubChem CID 90108263) has the molecular formula C60H46O and a molecular weight of 783.03 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one
PubChem CID90108263
Molecular FormulaC60H46O
Molecular Weight783.03 g/mol
Exact Mass782.35
IUPAC Name2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one
SMILESO=C1C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C1(c1ccccc1)c1ccccc1
InChIInChI=1S/C60H46O/c61-56-55(46-28-10-1-11-29-46)57(47-30-12-2-13-31-47,48-32-14-3-15-33-48)59(51-38-20-6-21-39-51,52-40-22-7-23-41-52)60(53-42-24-8-25-43-53,54-44-26-9-27-45-54)58(56,49-34-16-4-17-35-49)50-36-18-5-19-37-50/h1-45,55H
InChIKeyNPJJNNXMWJPTBH-UHFFFAOYSA-N
XLogP13.30
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 513.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one?
The IUPAC name of 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one (CID 90108263) is 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one?
The canonical SMILES for 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one is O=C1C(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C(c2ccccc2)(c2ccccc2)C1(c1ccccc1)c1ccccc1.
What is the InChIKey of 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one?
The InChIKey is NPJJNNXMWJPTBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46O/c61-56-55(46-28-10-1-11-29-46)57(47-30-12-2-13-31-47,48-32-14-3-15-33-48)59(51-38-20-6-21-39-51,52-40-22-7-23-41-52)60(53-42-24-8-25-43-53,54-44-26-9-27-45-54)58(56,49-34-16-4-17-35-49)50-36-18-5-19-37-50/h1-45,55H.
What are the key properties of 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one?
2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one has a molecular weight of 783.03 g/mol, XLogP of 13.30, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6-nonakis-phenylcyclohexan-1-one is sourced from PubChem (CID 90108263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).