2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine

C24H15BrN2 — CID 77230918

IUPAC2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine
SMILESBrc1c2ccccc2c(-c2ncc(-c3ccccc3)cn2)c2ccccc12
InChIInChI=1S/C24H15BrN2/c25-23-20-12-6-4-10-18(20)22(19-11-5-7-13-21(19)23)24-26-14-17(15-27-24)16-8-2-1-3-9-16/h1-15H
InChIKeyKTNZKRQCQCEYRN-UHFFFAOYSA-N
MW411.30 g/mol
LogP6.88
Rot. Bonds2

About 2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine

2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine (PubChem CID 77230918) has the molecular formula C24H15BrN2 and a molecular weight of 411.30 g/mol. Its IUPAC name is 2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine.

Molecular Properties

Compound Name2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine
PubChem CID77230918
Molecular FormulaC24H15BrN2
Molecular Weight411.30 g/mol
Exact Mass410.04
IUPAC Name2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine
SMILESBrc1c2ccccc2c(-c2ncc(-c3ccccc3)cn2)c2ccccc12
InChIInChI=1S/C24H15BrN2/c25-23-20-12-6-4-10-18(20)22(19-11-5-7-13-21(19)23)24-26-14-17(15-27-24)16-8-2-1-3-9-16/h1-15H
InChIKeyKTNZKRQCQCEYRN-UHFFFAOYSA-N
XLogP6.88
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.30
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(10-bromoanthracen-9-yl)-5-phenylpyrimidine?
The IUPAC name of 2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine (CID 77230918) is 2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine.
What is the SMILES notation for 2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine?
The canonical SMILES for 2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine is Brc1c2ccccc2c(-c2ncc(-c3ccccc3)cn2)c2ccccc12.
What is the InChIKey of 2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine?
The InChIKey is KTNZKRQCQCEYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15BrN2/c25-23-20-12-6-4-10-18(20)22(19-11-5-7-13-21(19)23)24-26-14-17(15-27-24)16-8-2-1-3-9-16/h1-15H.
What are the key properties of 2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine?
2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine has a molecular weight of 411.30 g/mol, XLogP of 6.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10-bromoanthracen-9-yl)-5-phenylpyrimidine is sourced from PubChem (CID 77230918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).