2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine

C47H31N3 — CID 89491882

IUPAC2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine
SMILESc1ccc(-c2ccc(-c3ccc4c(-c5ccc(-c6ccccc6)cn5)c5ccccc5c(-c5ccc(-c6ccccc6)cn5)c4c3)nc2)cc1
InChIInChI=1S/C47H31N3/c1-4-12-32(13-5-1)36-21-25-43(48-29-36)35-20-24-41-42(28-35)47(45-27-23-38(31-50-45)34-16-8-3-9-17-34)40-19-11-10-18-39(40)46(41)44-26-22-37(30-49-44)33-14-6-2-7-15-33/h1-31H
InChIKeyLJCQKUFZMRXRPE-UHFFFAOYSA-N
MW637.79 g/mol
LogP12.18
Rot. Bonds6

About 2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine

2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine (PubChem CID 89491882) has the molecular formula C47H31N3 and a molecular weight of 637.79 g/mol. Its IUPAC name is 2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine.

Molecular Properties

Compound Name2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine
PubChem CID89491882
Molecular FormulaC47H31N3
Molecular Weight637.79 g/mol
Exact Mass637.25
IUPAC Name2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine
SMILESc1ccc(-c2ccc(-c3ccc4c(-c5ccc(-c6ccccc6)cn5)c5ccccc5c(-c5ccc(-c6ccccc6)cn5)c4c3)nc2)cc1
InChIInChI=1S/C47H31N3/c1-4-12-32(13-5-1)36-21-25-43(48-29-36)35-20-24-41-42(28-35)47(45-27-23-38(31-50-45)34-16-8-3-9-17-34)40-19-11-10-18-39(40)46(41)44-26-22-37(30-49-44)33-14-6-2-7-15-33/h1-31H
InChIKeyLJCQKUFZMRXRPE-UHFFFAOYSA-N
XLogP12.18
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.79
LogP ≤ 512.18
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-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine?
The IUPAC name of 2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine (CID 89491882) is 2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine.
What is the SMILES notation for 2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine?
The canonical SMILES for 2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine is c1ccc(-c2ccc(-c3ccc4c(-c5ccc(-c6ccccc6)cn5)c5ccccc5c(-c5ccc(-c6ccccc6)cn5)c4c3)nc2)cc1.
What is the InChIKey of 2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine?
The InChIKey is LJCQKUFZMRXRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H31N3/c1-4-12-32(13-5-1)36-21-25-43(48-29-36)35-20-24-41-42(28-35)47(45-27-23-38(31-50-45)34-16-8-3-9-17-34)40-19-11-10-18-39(40)46(41)44-26-22-37(30-49-44)33-14-6-2-7-15-33/h1-31H.
What are the key properties of 2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine?
2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine has a molecular weight of 637.79 g/mol, XLogP of 12.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,10-bis(5-phenyl-2-pyridinyl)anthracen-9-yl]-5-phenylpyridine is sourced from PubChem (CID 89491882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).