CID 160691623

C45H40BCl2N11O4+ — CID 160691623

IUPAC—
SMILESCc1[nH]c[n+](CN2C(=O)c3ccccc3C2=O)c1-c1cccnc1.Cc1[nH]cnc1-c1cccnc1.Cc1c(-c2cccnc2)ncn1CN1C(=O)c2ccccc2C1=O.Cl.Cl.[B]
InChIInChI=1S/2C18H14N4O2.C9H9N3.B.2ClH/c1-12-16(13-5-4-8-19-9-13)20-10-21(12)11-22-17(23)14-6-2-3-7-15(14)18(22)24;1-12-16(13-5-4-8-19-9-13)21(10-20-12)11-22-17(23)14-6-2-3-7-15(14)18(22)24;1-7-9(12-6-11-7)8-3-2-4-10-5-8;;;/h2*2-10H,11H2,1H3;2-6H,1H3,(H,11,12);;2*1H/p+1
InChIKeyKWWKJLBEZGLSJV-UHFFFAOYSA-O
MW880.61 g/mol
LogP6.68
Rot. Bonds7

About CID 160691623

CID 160691623 (PubChem CID 160691623) has the molecular formula C45H40BCl2N11O4+ and a molecular weight of 880.61 g/mol.

Molecular Properties

Compound NameCID 160691623
PubChem CID160691623
Molecular FormulaC45H40BCl2N11O4+
Molecular Weight880.61 g/mol
Exact Mass879.27
IUPAC Name—
SMILESCc1[nH]c[n+](CN2C(=O)c3ccccc3C2=O)c1-c1cccnc1.Cc1[nH]cnc1-c1cccnc1.Cc1c(-c2cccnc2)ncn1CN1C(=O)c2ccccc2C1=O.Cl.Cl.[B]
InChIInChI=1S/2C18H14N4O2.C9H9N3.B.2ClH/c1-12-16(13-5-4-8-19-9-13)20-10-21(12)11-22-17(23)14-6-2-3-7-15(14)18(22)24;1-12-16(13-5-4-8-19-9-13)21(10-20-12)11-22-17(23)14-6-2-3-7-15(14)18(22)24;1-7-9(12-6-11-7)8-3-2-4-10-5-8;;;/h2*2-10H,11H2,1H3;2-6H,1H3,(H,11,12);;2*1H/p+1
InChIKeyKWWKJLBEZGLSJV-UHFFFAOYSA-O
XLogP6.68
TPSA179.60 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.61
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-(1H-imidazol-5-yl)-2-methylpyridine;2-[[4-(6-methyl-3-pyridinyl)imidazol-1-yl]methyl]isoindole-1,3-dione;dihydrochloride
CID 160500938
3-(5-ethyl-1H-imidazol-4-yl)pyridine
CID 45120975
2-[2-(5-methyl-1H-imidazol-4-yl)ethyl]isoindole-1,3-dione
CID 19775949
2-[2-(3-pyridin-3-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)ethyl]isoindole-1,3-dione
CID 4900670
2-[2-(3-pyridin-3-ylpyrazol-1-yl)ethyl]isoindole-1,3-dione
CID 155798792
6-oxo-1-propyl-4-pyridin-3-ylpyrimidine-5-carboxylic acid
CID 165478239
2-[(2,3,3-trimethyl-1,2-dihydropyrrolo[2,3-b]pyridin-7-ium-7-yl)methyl]isoindole-1,3-dione bromide
CID 139967714
2-methyl-4-pyridin-3-ylphthalazin-1-one
CID 10060065
2-(4-chloro-5-methyl-3-pyridin-3-ylpyrazol-1-yl)acetic acid
CID 150087944
2-[(2-pyridin-3-yl-1,3-thiazol-4-yl)methyl]isoindole-1,3-dione
CID 91901612
3-(4-bromo-1,5-dimethylpyrazol-3-yl)pyridine
CID 83728159
3-phenyl-2-pyridin-3-ylpyridine
CID 140510629

Frequently Asked Questions

What is the IUPAC name of CID 160691623?
The IUPAC name of CID 160691623 (CID 160691623) is not available.
What is the SMILES notation for CID 160691623?
The canonical SMILES for CID 160691623 is Cc1[nH]c[n+](CN2C(=O)c3ccccc3C2=O)c1-c1cccnc1.Cc1[nH]cnc1-c1cccnc1.Cc1c(-c2cccnc2)ncn1CN1C(=O)c2ccccc2C1=O.Cl.Cl.[B].
What is the InChIKey of CID 160691623?
The InChIKey is KWWKJLBEZGLSJV-UHFFFAOYSA-O. The full InChI is InChI=1S/2C18H14N4O2.C9H9N3.B.2ClH/c1-12-16(13-5-4-8-19-9-13)20-10-21(12)11-22-17(23)14-6-2-3-7-15(14)18(22)24;1-12-16(13-5-4-8-19-9-13)21(10-20-12)11-22-17(23)14-6-2-3-7-15(14)18(22)24;1-7-9(12-6-11-7)8-3-2-4-10-5-8;;;/h2*2-10H,11H2,1H3;2-6H,1H3,(H,11,12);;2*1H/p+1.
What are the key properties of CID 160691623?
CID 160691623 has a molecular weight of 880.61 g/mol, XLogP of 6.68, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160691623 is sourced from PubChem (CID 160691623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).