CID 174118294

C44H28B3N3O2 — CID 174118294

IUPAC—
SMILES[B]C([B])(O)C([B])(O)c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccncc4)c3)c3ccccc23)c2ccccc12
InChIInChI=1S/C44H28B3N3O2/c45-43(51,44(46,47)52)42-49-37-18-7-8-19-39(37)50(42)38-21-20-36(30-12-1-2-13-31(30)38)41-34-16-5-3-14-32(34)40(33-15-4-6-17-35(33)41)29-11-9-10-28(26-29)27-22-24-48-25-23-27/h1-26,51-52H
InChIKeyLSSTYKJDMXFOAE-UHFFFAOYSA-N
MW663.16 g/mol
LogP8.18
Rot. Bonds6

About CID 174118294

CID 174118294 (PubChem CID 174118294) has the molecular formula C44H28B3N3O2 and a molecular weight of 663.16 g/mol.

Molecular Properties

Compound NameCID 174118294
PubChem CID174118294
Molecular FormulaC44H28B3N3O2
Molecular Weight663.16 g/mol
Exact Mass663.25
IUPAC Name—
SMILES[B]C([B])(O)C([B])(O)c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccncc4)c3)c3ccccc23)c2ccccc12
InChIInChI=1S/C44H28B3N3O2/c45-43(51,44(46,47)52)42-49-37-18-7-8-19-39(37)50(42)38-21-20-36(30-12-1-2-13-31(30)38)41-34-16-5-3-14-32(34)40(33-15-4-6-17-35(33)41)29-11-9-10-28(26-29)27-22-24-48-25-23-27/h1-26,51-52H
InChIKeyLSSTYKJDMXFOAE-UHFFFAOYSA-N
XLogP8.18
TPSA71.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.16
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 174119899
CID 174119899
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070441
CID 174118071
CID 174118071
9-[3-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]carbazole
CID 58273653
CID 174119871
CID 174119871
CID 174118268
CID 174118268
2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070132
2-ethyl-1-[4-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236015
CID 174118212
CID 174118212
2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043088
1-[4-[10-(2,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole;1-[4-[10-(3,4-diphenylphenyl)anthracen-9-yl]phenyl]-2-phenylbenzimidazole;2-phenyl-1-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole;2-phenyl-1-[4-[10-(4-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 158150561
2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043026

Frequently Asked Questions

What is the IUPAC name of CID 174118294?
The IUPAC name of CID 174118294 (CID 174118294) is not available.
What is the SMILES notation for CID 174118294?
The canonical SMILES for CID 174118294 is [B]C([B])(O)C([B])(O)c1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc(-c4ccncc4)c3)c3ccccc23)c2ccccc12.
What is the InChIKey of CID 174118294?
The InChIKey is LSSTYKJDMXFOAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28B3N3O2/c45-43(51,44(46,47)52)42-49-37-18-7-8-19-39(37)50(42)38-21-20-36(30-12-1-2-13-31(30)38)41-34-16-5-3-14-32(34)40(33-15-4-6-17-35(33)41)29-11-9-10-28(26-29)27-22-24-48-25-23-27/h1-26,51-52H.
What are the key properties of CID 174118294?
CID 174118294 has a molecular weight of 663.16 g/mol, XLogP of 8.18, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174118294 is sourced from PubChem (CID 174118294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).