2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine

C119H82B2Br4N6O5 — CID 158498524

IUPAC2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine
SMILESBrc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.Brc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.Nc1nccc2ccccc12.O=C(CBr)c1ccc(Br)cc1.OB(O)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.OB(O)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/2C34H23BO2.2C17H11BrN2.C9H8N2.C8H6Br2O/c2*36-35(37)28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;2*18-14-7-5-13(6-8-14)16-11-20-10-9-12-3-1-2-4-15(12)17(20)19-16;10-9-8-4-2-1-3-7(8)5-6-11-9;9-5-8(11)6-1-3-7(10)4-2-6/h2*1-21,36-37H;2*1-11H;1-6H,(H2,10,11);1-4H,5H2
InChIKeyHJPBBJPFKAREOK-UHFFFAOYSA-N
MW2017.24 g/mol
LogP29.30
Rot. Bonds10

About 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine

2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine (PubChem CID 158498524) has the molecular formula C119H82B2Br4N6O5 and a molecular weight of 2017.24 g/mol. Its IUPAC name is 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine.

Molecular Properties

Compound Name2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine
PubChem CID158498524
Molecular FormulaC119H82B2Br4N6O5
Molecular Weight2017.24 g/mol
Exact Mass2012.33
IUPAC Name2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine
SMILESBrc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.Brc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.Nc1nccc2ccccc12.O=C(CBr)c1ccc(Br)cc1.OB(O)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.OB(O)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1
InChIInChI=1S/2C34H23BO2.2C17H11BrN2.C9H8N2.C8H6Br2O/c2*36-35(37)28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;2*18-14-7-5-13(6-8-14)16-11-20-10-9-12-3-1-2-4-15(12)17(20)19-16;10-9-8-4-2-1-3-7(8)5-6-11-9;9-5-8(11)6-1-3-7(10)4-2-6/h2*1-21,36-37H;2*1-11H;1-6H,(H2,10,11);1-4H,5H2
InChIKeyHJPBBJPFKAREOK-UHFFFAOYSA-N
XLogP29.30
TPSA171.50 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002017.24
LogP ≤ 529.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine?
The IUPAC name of 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine (CID 158498524) is 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine.
What is the SMILES notation for 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine?
The canonical SMILES for 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine is Brc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.Brc1ccc(-c2cn3ccc4ccccc4c3n2)cc1.Nc1nccc2ccccc12.O=C(CBr)c1ccc(Br)cc1.OB(O)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.OB(O)c1ccc2c(-c3ccc4ccccc4c3)c3ccccc3c(-c3ccc4ccccc4c3)c2c1.
What is the InChIKey of 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine?
The InChIKey is HJPBBJPFKAREOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C34H23BO2.2C17H11BrN2.C9H8N2.C8H6Br2O/c2*36-35(37)28-17-18-31-32(21-28)34(27-16-14-23-8-2-4-10-25(23)20-27)30-12-6-5-11-29(30)33(31)26-15-13-22-7-1-3-9-24(22)19-26;2*18-14-7-5-13(6-8-14)16-11-20-10-9-12-3-1-2-4-15(12)17(20)19-16;10-9-8-4-2-1-3-7(8)5-6-11-9;9-5-8(11)6-1-3-7(10)4-2-6/h2*1-21,36-37H;2*1-11H;1-6H,(H2,10,11);1-4H,5H2.
What are the key properties of 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine?
2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine has a molecular weight of 2017.24 g/mol, XLogP of 29.30, 10 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-bromophenyl)ethanone;bis(2-(4-bromophenyl)imidazo[2,1-a]isoquinoline);bis((9,10-dinaphthalen-2-ylanthracen-2-yl)boronic acid);isoquinolin-1-amine is sourced from PubChem (CID 158498524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).