2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one

C47H30N2O2 — CID 177106394

IUPAC2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one
SMILESO=c1c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2oc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc12
InChIInChI=1S/C47H30N2O2/c50-47-39-25-35(37-27-41(31-13-5-1-6-14-31)48-42(28-37)32-15-7-2-8-16-32)21-23-45(39)51-46-24-22-36(26-40(46)47)38-29-43(33-17-9-3-10-18-33)49-44(30-38)34-19-11-4-12-20-34/h1-30H
InChIKeyFBMQWGBKMLUIEJ-UHFFFAOYSA-N
MW654.77 g/mol
LogP11.74
Rot. Bonds6

About 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one

2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one (PubChem CID 177106394) has the molecular formula C47H30N2O2 and a molecular weight of 654.77 g/mol. Its IUPAC name is 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one.

Molecular Properties

Compound Name2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one
PubChem CID177106394
Molecular FormulaC47H30N2O2
Molecular Weight654.77 g/mol
Exact Mass654.23
IUPAC Name2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one
SMILESO=c1c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2oc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc12
InChIInChI=1S/C47H30N2O2/c50-47-39-25-35(37-27-41(31-13-5-1-6-14-31)48-42(28-37)32-15-7-2-8-16-32)21-23-45(39)51-46-24-22-36(26-40(46)47)38-29-43(33-17-9-3-10-18-33)49-44(30-38)34-19-11-4-12-20-34/h1-30H
InChIKeyFBMQWGBKMLUIEJ-UHFFFAOYSA-N
XLogP11.74
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.77
LogP ≤ 511.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one?
The IUPAC name of 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one (CID 177106394) is 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one.
What is the SMILES notation for 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one?
The canonical SMILES for 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one is O=c1c2cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)ccc2oc2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)c3)cc12.
What is the InChIKey of 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one?
The InChIKey is FBMQWGBKMLUIEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2O2/c50-47-39-25-35(37-27-41(31-13-5-1-6-14-31)48-42(28-37)32-15-7-2-8-16-32)21-23-45(39)51-46-24-22-36(26-40(46)47)38-29-43(33-17-9-3-10-18-33)49-44(30-38)34-19-11-4-12-20-34/h1-30H.
What are the key properties of 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one?
2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one has a molecular weight of 654.77 g/mol, XLogP of 11.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-bis(2,6-diphenyl-4-pyridinyl)xanthen-9-one is sourced from PubChem (CID 177106394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).