2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine

C34H21BrN2 — CID 86606378

IUPAC2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine
SMILESBrc1c2ccccc2c(-c2ccc(-c3ncccn3)c(-c3cccc4ccccc34)c2)c2ccccc12
InChIInChI=1S/C34H21BrN2/c35-33-28-14-5-3-12-26(28)32(27-13-4-6-15-29(27)33)23-17-18-30(34-36-19-8-20-37-34)31(21-23)25-16-7-10-22-9-1-2-11-24(22)25/h1-21H
InChIKeyNJZHSNBUIKEZGK-UHFFFAOYSA-N
MW537.46 g/mol
LogP9.70
Rot. Bonds3

About 2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine

2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine (PubChem CID 86606378) has the molecular formula C34H21BrN2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine.

Molecular Properties

Compound Name2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine
PubChem CID86606378
Molecular FormulaC34H21BrN2
Molecular Weight537.46 g/mol
Exact Mass536.09
IUPAC Name2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine
SMILESBrc1c2ccccc2c(-c2ccc(-c3ncccn3)c(-c3cccc4ccccc34)c2)c2ccccc12
InChIInChI=1S/C34H21BrN2/c35-33-28-14-5-3-12-26(28)32(27-13-4-6-15-29(27)33)23-17-18-30(34-36-19-8-20-37-34)31(21-23)25-16-7-10-22-9-1-2-11-24(22)25/h1-21H
InChIKeyNJZHSNBUIKEZGK-UHFFFAOYSA-N
XLogP9.70
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.46
LogP ≤ 59.70
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-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine?
The IUPAC name of 2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine (CID 86606378) is 2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine.
What is the SMILES notation for 2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine?
The canonical SMILES for 2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine is Brc1c2ccccc2c(-c2ccc(-c3ncccn3)c(-c3cccc4ccccc34)c2)c2ccccc12.
What is the InChIKey of 2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine?
The InChIKey is NJZHSNBUIKEZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21BrN2/c35-33-28-14-5-3-12-26(28)32(27-13-4-6-15-29(27)33)23-17-18-30(34-36-19-8-20-37-34)31(21-23)25-16-7-10-22-9-1-2-11-24(22)25/h1-21H.
What are the key properties of 2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine?
2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine has a molecular weight of 537.46 g/mol, XLogP of 9.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(10-bromoanthracen-9-yl)-2-naphthalen-1-ylphenyl]pyrimidine is sourced from PubChem (CID 86606378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).