4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine

C46H30N4 — CID 58322580

IUPAC4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4ccc(-c5ccccn5)cc4)n3)c3ccccc23)cc1
InChIInChI=1S/C46H30N4/c1-2-12-34(13-3-1)44-36-14-4-6-16-38(36)45(39-17-7-5-15-37(39)44)43-30-42(33-22-20-31(21-23-33)40-18-8-10-28-47-40)49-46(50-43)35-26-24-32(25-27-35)41-19-9-11-29-48-41/h1-30H
InChIKeyDEPYTPGPQSFMRU-UHFFFAOYSA-N
MW638.77 g/mol
LogP11.57
Rot. Bonds6

About 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine

4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (PubChem CID 58322580) has the molecular formula C46H30N4 and a molecular weight of 638.77 g/mol. Its IUPAC name is 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
PubChem CID58322580
Molecular FormulaC46H30N4
Molecular Weight638.77 g/mol
Exact Mass638.25
IUPAC Name4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4ccc(-c5ccccn5)cc4)n3)c3ccccc23)cc1
InChIInChI=1S/C46H30N4/c1-2-12-34(13-3-1)44-36-14-4-6-16-38(36)45(39-17-7-5-15-37(39)44)43-30-42(33-22-20-31(21-23-33)40-18-8-10-28-47-40)49-46(50-43)35-26-24-32(25-27-35)41-19-9-11-29-48-41/h1-30H
InChIKeyDEPYTPGPQSFMRU-UHFFFAOYSA-N
XLogP11.57
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.77
LogP ≤ 511.57
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 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The IUPAC name of 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine (CID 58322580) is 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The canonical SMILES for 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is c1ccc(-c2c3ccccc3c(-c3cc(-c4ccc(-c5ccccn5)cc4)nc(-c4ccc(-c5ccccn5)cc4)n3)c3ccccc23)cc1.
What is the InChIKey of 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
The InChIKey is DEPYTPGPQSFMRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N4/c1-2-12-34(13-3-1)44-36-14-4-6-16-38(36)45(39-17-7-5-15-37(39)44)43-30-42(33-22-20-31(21-23-33)40-18-8-10-28-47-40)49-46(50-43)35-26-24-32(25-27-35)41-19-9-11-29-48-41/h1-30H.
What are the key properties of 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine?
4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine has a molecular weight of 638.77 g/mol, XLogP of 11.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-phenylanthracen-9-yl)-2,6-bis(4-pyridin-2-ylphenyl)pyrimidine is sourced from PubChem (CID 58322580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).