acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide

C33H24BrN3O — CID 139047728

IUPACacetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide
SMILESCC#N.CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3c2cc(Br)c2ccccc23)c2ccccc12
InChIInChI=1S/C31H21BrN2O.C2H3N/c1-19(35)33-29-16-15-22(21-11-5-7-13-24(21)29)26-18-30(20-9-3-2-4-10-20)34-31-25-14-8-6-12-23(25)28(32)17-27(26)31;1-2-3/h2-18H,1H3,(H,33,35);1H3
InChIKeySYAFQALXTTYHEE-UHFFFAOYSA-N
MW558.48 g/mol
LogP9.13
Rot. Bonds3

About acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide

acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide (PubChem CID 139047728) has the molecular formula C33H24BrN3O and a molecular weight of 558.48 g/mol. Its IUPAC name is acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide.

Molecular Properties

Compound Nameacetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide
PubChem CID139047728
Molecular FormulaC33H24BrN3O
Molecular Weight558.48 g/mol
Exact Mass557.11
IUPAC Nameacetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide
SMILESCC#N.CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3c2cc(Br)c2ccccc23)c2ccccc12
InChIInChI=1S/C31H21BrN2O.C2H3N/c1-19(35)33-29-16-15-22(21-11-5-7-13-24(21)29)26-18-30(20-9-3-2-4-10-20)34-31-25-14-8-6-12-23(25)28(32)17-27(26)31;1-2-3/h2-18H,1H3,(H,33,35);1H3
InChIKeySYAFQALXTTYHEE-UHFFFAOYSA-N
XLogP9.13
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.48
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide?
The IUPAC name of acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide (CID 139047728) is acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide.
What is the SMILES notation for acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide?
The canonical SMILES for acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide is CC#N.CC(=O)Nc1ccc(-c2cc(-c3ccccc3)nc3c2cc(Br)c2ccccc23)c2ccccc12.
What is the InChIKey of acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide?
The InChIKey is SYAFQALXTTYHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21BrN2O.C2H3N/c1-19(35)33-29-16-15-22(21-11-5-7-13-24(21)29)26-18-30(20-9-3-2-4-10-20)34-31-25-14-8-6-12-23(25)28(32)17-27(26)31;1-2-3/h2-18H,1H3,(H,33,35);1H3.
What are the key properties of acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide?
acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide has a molecular weight of 558.48 g/mol, XLogP of 9.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;N-[4-(6-bromo-2-phenylbenzo[h]quinolin-4-yl)naphthalen-1-yl]acetamide is sourced from PubChem (CID 139047728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).