CID 158635816

C35H40Br3Cl2N6O5Se2 — CID 158635816

IUPAC—
SMILESBr.COc1cccc(CNC(=O)c2ccc(Br)cc2CO)c1.ClCCl.[H]/N=C(/N)[Se].[H]/N=C(\N)[Se]Cc1cc(Br)ccc1C(=O)NCc1cccc(OC)c1
InChIInChI=1S/C17H18BrN3O2Se.C16H16BrNO3.CH2Cl2.CH3N2Se.BrH/c1-23-14-4-2-3-11(7-14)9-21-16(22)15-6-5-13(18)8-12(15)10-24-17(19)20;1-21-14-4-2-3-11(7-14)9-18-16(20)15-6-5-13(17)8-12(15)10-19;2-1-3;2-1(3)4;/h2-8H,9-10H2,1H3,(H3,19,20)(H,21,22);2-8,19H,9-10H2,1H3,(H,18,20);1H2;(H3,2,3);1H
InChIKeyDAARZXUEVWSDCL-UHFFFAOYSA-N
MW1093.28 g/mol
LogP6.41
Rot. Bonds12

About CID 158635816

CID 158635816 (PubChem CID 158635816) has the molecular formula C35H40Br3Cl2N6O5Se2 and a molecular weight of 1093.28 g/mol.

Molecular Properties

Compound NameCID 158635816
PubChem CID158635816
Molecular FormulaC35H40Br3Cl2N6O5Se2
Molecular Weight1093.28 g/mol
Exact Mass1090.83
IUPAC Name—
SMILESBr.COc1cccc(CNC(=O)c2ccc(Br)cc2CO)c1.ClCCl.[H]/N=C(/N)[Se].[H]/N=C(\N)[Se]Cc1cc(Br)ccc1C(=O)NCc1cccc(OC)c1
InChIInChI=1S/C17H18BrN3O2Se.C16H16BrNO3.CH2Cl2.CH3N2Se.BrH/c1-23-14-4-2-3-11(7-14)9-21-16(22)15-6-5-13(18)8-12(15)10-24-17(19)20;1-21-14-4-2-3-11(7-14)9-18-16(20)15-6-5-13(17)8-12(15)10-19;2-1-3;2-1(3)4;/h2-8H,9-10H2,1H3,(H3,19,20)(H,21,22);2-8,19H,9-10H2,1H3,(H,18,20);1H2;(H3,2,3);1H
InChIKeyDAARZXUEVWSDCL-UHFFFAOYSA-N
XLogP6.41
TPSA196.63 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001093.28
LogP ≤ 56.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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3-bromo-2-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
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5-bromo-3H-2-benzofuran-1-one;4-bromo-2-(hydroxymethyl)-N-[(4-methoxyphenyl)methyl]benzamide;[5-bromo-2-[(4-methoxyphenyl)methylcarbamoyl]phenyl]methyl carbamimidothioate;dichloromethane;(3-methylphenyl)methanamine;oxolane;thiourea;hydrobromide
CID 167693100
2-bromo-6-chloro-N-[(3-methoxyphenyl)methyl]benzamide
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4-bromo-2-[(3-methoxyphenyl)methylamino]benzoic acid
CID 114907248
5-amino-2-bromo-4-fluoro-N-[(3-methoxyphenyl)methyl]benzamide
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5-bromo-2-hydrazinyl-N-[(3-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 62237338
4-bromo-N-[(4-methoxyphenyl)methyl]-2-(methylsulfanylmethyl)benzamide
CID 138574517
4-bromo-2-fluoro-N-[[3-(2-methoxyethoxy)phenyl]methyl]benzamide
CID 166179858
2,3,4-trifluoro-N-[(3-methoxyphenyl)methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of CID 158635816?
The IUPAC name of CID 158635816 (CID 158635816) is not available.
What is the SMILES notation for CID 158635816?
The canonical SMILES for CID 158635816 is Br.COc1cccc(CNC(=O)c2ccc(Br)cc2CO)c1.ClCCl.[H]/N=C(/N)[Se].[H]/N=C(\N)[Se]Cc1cc(Br)ccc1C(=O)NCc1cccc(OC)c1.
What is the InChIKey of CID 158635816?
The InChIKey is DAARZXUEVWSDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN3O2Se.C16H16BrNO3.CH2Cl2.CH3N2Se.BrH/c1-23-14-4-2-3-11(7-14)9-21-16(22)15-6-5-13(18)8-12(15)10-24-17(19)20;1-21-14-4-2-3-11(7-14)9-18-16(20)15-6-5-13(17)8-12(15)10-19;2-1-3;2-1(3)4;/h2-8H,9-10H2,1H3,(H3,19,20)(H,21,22);2-8,19H,9-10H2,1H3,(H,18,20);1H2;(H3,2,3);1H.
What are the key properties of CID 158635816?
CID 158635816 has a molecular weight of 1093.28 g/mol, XLogP of 6.41, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158635816 is sourced from PubChem (CID 158635816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).