2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one

C54H35NO2 — CID 177106438

IUPAC2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(-c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c5)n4)c3)cc12
InChIInChI=1S/C54H35NO2/c56-54-48-23-7-8-26-52(48)57-53-28-27-43(35-49(53)54)40-19-11-22-44(31-40)50-24-12-25-51(55-50)47-33-45(41-20-9-17-38(29-41)36-13-3-1-4-14-36)32-46(34-47)42-21-10-18-39(30-42)37-15-5-2-6-16-37/h1-35H
InChIKeyWMTQVQPAIURSSQ-UHFFFAOYSA-N
MW729.88 g/mol
LogP14.01
Rot. Bonds7

About 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one

2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one (PubChem CID 177106438) has the molecular formula C54H35NO2 and a molecular weight of 729.88 g/mol. Its IUPAC name is 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one.

Molecular Properties

Compound Name2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one
PubChem CID177106438
Molecular FormulaC54H35NO2
Molecular Weight729.88 g/mol
Exact Mass729.27
IUPAC Name2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one
SMILESO=c1c2ccccc2oc2ccc(-c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c5)n4)c3)cc12
InChIInChI=1S/C54H35NO2/c56-54-48-23-7-8-26-52(48)57-53-28-27-43(35-49(53)54)40-19-11-22-44(31-40)50-24-12-25-51(55-50)47-33-45(41-20-9-17-38(29-41)36-13-3-1-4-14-36)32-46(34-47)42-21-10-18-39(30-42)37-15-5-2-6-16-37/h1-35H
InChIKeyWMTQVQPAIURSSQ-UHFFFAOYSA-N
XLogP14.01
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.88
LogP ≤ 514.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one?
The IUPAC name of 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one (CID 177106438) is 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one.
What is the SMILES notation for 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one?
The canonical SMILES for 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one is O=c1c2ccccc2oc2ccc(-c3cccc(-c4cccc(-c5cc(-c6cccc(-c7ccccc7)c6)cc(-c6cccc(-c7ccccc7)c6)c5)n4)c3)cc12.
What is the InChIKey of 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one?
The InChIKey is WMTQVQPAIURSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO2/c56-54-48-23-7-8-26-52(48)57-53-28-27-43(35-49(53)54)40-19-11-22-44(31-40)50-24-12-25-51(55-50)47-33-45(41-20-9-17-38(29-41)36-13-3-1-4-14-36)32-46(34-47)42-21-10-18-39(30-42)37-15-5-2-6-16-37/h1-35H.
What are the key properties of 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one?
2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one has a molecular weight of 729.88 g/mol, XLogP of 14.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[3,5-bis(3-phenylphenyl)phenyl]-2-pyridinyl]phenyl]xanthen-9-one is sourced from PubChem (CID 177106438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).