1-(2-bromoanthracen-1-yl)isoquinoline

C23H14BrN — CID 134953927

IUPAC1-(2-bromoanthracen-1-yl)isoquinoline
SMILESBrc1ccc2cc3ccccc3cc2c1-c1nccc2ccccc12
InChIInChI=1S/C23H14BrN/c24-21-10-9-18-13-16-6-1-2-7-17(16)14-20(18)22(21)23-19-8-4-3-5-15(19)11-12-25-23/h1-14H
InChIKeyIYROZEYVWNWOKM-UHFFFAOYSA-N
MW384.28 g/mol
LogP6.97
Rot. Bonds1

About 1-(2-bromoanthracen-1-yl)isoquinoline

1-(2-bromoanthracen-1-yl)isoquinoline (PubChem CID 134953927) has the molecular formula C23H14BrN and a molecular weight of 384.28 g/mol. Its IUPAC name is 1-(2-bromoanthracen-1-yl)isoquinoline.

Molecular Properties

Compound Name1-(2-bromoanthracen-1-yl)isoquinoline
PubChem CID134953927
Molecular FormulaC23H14BrN
Molecular Weight384.28 g/mol
Exact Mass383.03
IUPAC Name1-(2-bromoanthracen-1-yl)isoquinoline
SMILESBrc1ccc2cc3ccccc3cc2c1-c1nccc2ccccc12
InChIInChI=1S/C23H14BrN/c24-21-10-9-18-13-16-6-1-2-7-17(16)14-20(18)22(21)23-19-8-4-3-5-15(19)11-12-25-23/h1-14H
InChIKeyIYROZEYVWNWOKM-UHFFFAOYSA-N
XLogP6.97
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.28
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 1-(2-bromoanthracen-1-yl)isoquinoline?
The IUPAC name of 1-(2-bromoanthracen-1-yl)isoquinoline (CID 134953927) is 1-(2-bromoanthracen-1-yl)isoquinoline.
What is the SMILES notation for 1-(2-bromoanthracen-1-yl)isoquinoline?
The canonical SMILES for 1-(2-bromoanthracen-1-yl)isoquinoline is Brc1ccc2cc3ccccc3cc2c1-c1nccc2ccccc12.
What is the InChIKey of 1-(2-bromoanthracen-1-yl)isoquinoline?
The InChIKey is IYROZEYVWNWOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN/c24-21-10-9-18-13-16-6-1-2-7-17(16)14-20(18)22(21)23-19-8-4-3-5-15(19)11-12-25-23/h1-14H.
What are the key properties of 1-(2-bromoanthracen-1-yl)isoquinoline?
1-(2-bromoanthracen-1-yl)isoquinoline has a molecular weight of 384.28 g/mol, XLogP of 6.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoanthracen-1-yl)isoquinoline is sourced from PubChem (CID 134953927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).