4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine

C30H19BrN2 — CID 23088537

IUPAC4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine
SMILESBrc1c2ccccc2c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12
InChIInChI=1S/C30H19BrN2/c31-29-24-17-9-7-15-22(24)28(23-16-8-10-18-25(23)29)27-19-26(20-11-3-1-4-12-20)32-30(33-27)21-13-5-2-6-14-21/h1-19H
InChIKeyGPFBCQNEKOVZQP-UHFFFAOYSA-N
MW487.40 g/mol
LogP8.55
Rot. Bonds3

About 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine

4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine (PubChem CID 23088537) has the molecular formula C30H19BrN2 and a molecular weight of 487.40 g/mol. Its IUPAC name is 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine
PubChem CID23088537
Molecular FormulaC30H19BrN2
Molecular Weight487.40 g/mol
Exact Mass486.07
IUPAC Name4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine
SMILESBrc1c2ccccc2c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12
InChIInChI=1S/C30H19BrN2/c31-29-24-17-9-7-15-22(24)28(23-16-8-10-18-25(23)29)27-19-26(20-11-3-1-4-12-20)32-30(33-27)21-13-5-2-6-14-21/h1-19H
InChIKeyGPFBCQNEKOVZQP-UHFFFAOYSA-N
XLogP8.55
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.40
LogP ≤ 58.55
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 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine (CID 23088537) is 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine is Brc1c2ccccc2c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c2ccccc12.
What is the InChIKey of 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine?
The InChIKey is GPFBCQNEKOVZQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19BrN2/c31-29-24-17-9-7-15-22(24)28(23-16-8-10-18-25(23)29)27-19-26(20-11-3-1-4-12-20)32-30(33-27)21-13-5-2-6-14-21/h1-19H.
What are the key properties of 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine?
4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine has a molecular weight of 487.40 g/mol, XLogP of 8.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(10-bromoanthracen-9-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 23088537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).