2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one

C55H38O2 — CID 70937822

IUPAC2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one
SMILESO=C1c2ccccc2OC2C=CC(c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c5)c4)c3)=CC12
InChIInChI=1S/C55H38O2/c56-55-51-25-7-8-26-53(51)57-54-28-27-47(36-52(54)55)43-21-11-19-41(31-43)42-20-12-24-46(32-42)50-34-48(44-22-9-17-39(29-44)37-13-3-1-4-14-37)33-49(35-50)45-23-10-18-40(30-45)38-15-5-2-6-16-38/h1-36,52,54H
InChIKeyPBYBPUQPDABLEH-UHFFFAOYSA-N
MW730.91 g/mol
LogP13.90
Rot. Bonds7

About 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one

2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one (PubChem CID 70937822) has the molecular formula C55H38O2 and a molecular weight of 730.91 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one.

Molecular Properties

Compound Name2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one
PubChem CID70937822
Molecular FormulaC55H38O2
Molecular Weight730.91 g/mol
Exact Mass730.29
IUPAC Name2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one
SMILESO=C1c2ccccc2OC2C=CC(c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c5)c4)c3)=CC12
InChIInChI=1S/C55H38O2/c56-55-51-25-7-8-26-53(51)57-54-28-27-47(36-52(54)55)43-21-11-19-41(31-43)42-20-12-24-46(32-42)50-34-48(44-22-9-17-39(29-44)37-13-3-1-4-14-37)33-49(35-50)45-23-10-18-40(30-45)38-15-5-2-6-16-38/h1-36,52,54H
InChIKeyPBYBPUQPDABLEH-UHFFFAOYSA-N
XLogP13.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.91
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one?
The IUPAC name of 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one (CID 70937822) is 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one.
What is the SMILES notation for 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one?
The canonical SMILES for 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one is O=C1c2ccccc2OC2C=CC(c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c5)c4)c3)=CC12.
What is the InChIKey of 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one?
The InChIKey is PBYBPUQPDABLEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38O2/c56-55-51-25-7-8-26-53(51)57-54-28-27-47(36-52(54)55)43-21-11-19-41(31-43)42-20-12-24-46(32-42)50-34-48(44-22-9-17-39(29-44)37-13-3-1-4-14-37)33-49(35-50)45-23-10-18-40(30-45)38-15-5-2-6-16-38/h1-36,52,54H.
What are the key properties of 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one?
2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one has a molecular weight of 730.91 g/mol, XLogP of 13.90, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[3,5-bis(3-phenylphenyl)phenyl]phenyl]phenyl]-4a,9a-dihydroxanthen-9-one is sourced from PubChem (CID 70937822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).