sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one

C42H30Cl5N4NaO4 — CID 162232358

About sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one

sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one (PubChem CID 162232358) has the molecular formula C42H30Cl5N4NaO4 and a molecular weight of 854.98 g/mol. Its IUPAC name is sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one.

Molecular Properties

• Compound Name: sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one
• PubChem CID: 162232358
• Molecular Formula: C42H30Cl5N4NaO4
• Molecular Weight: 854.98 g/mol
• Exact Mass: 852.06
• IUPAC Name: sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one
• SMILES: CC1OC(=O)c2ncc3[nH]c4ccccc4c3c21.CC1OC(=O)c2ncc3c(c21)c1ccccc1n3Cc1cc(Cl)ccc1Cl.ClCc1cc(Cl)ccc1Cl.[H-].[Na+]
• InChI: InChI=1S/C21H14Cl2N2O2.C14H10N2O2.C7H5Cl3.Na.H/c1-11-18-19-14-4-2-3-5-16(14)25(10-12-8-13(22)6-7-15(12)23)17(19)9-24-20(18)21(26)27-11;1-7-11-12-8-4-2-3-5-9(8)16-10(12)6-15-13(11)14(17)18-7;8-4-5-3-6(9)1-2-7(5)10;;/h2-9,11H,10H2,1H3;2-7,16H,1H3;1-3H,4H2;;/q;;;+1;-1
• InChIKey: SLTOQTIFPMQKIB-UHFFFAOYSA-N
• XLogP: 9.57
• TPSA: 99.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.98
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one?

The IUPAC name of sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one (CID 162232358) is sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one.

What is the SMILES notation for sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one?

The canonical SMILES for sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one is CC1OC(=O)c2ncc3[nH]c4ccccc4c3c21.CC1OC(=O)c2ncc3c(c21)c1ccccc1n3Cc1cc(Cl)ccc1Cl.ClCc1cc(Cl)ccc1Cl.[H-].[Na+].

What is the InChIKey of sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one?

The InChIKey is SLTOQTIFPMQKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2N2O2.C14H10N2O2.C7H5Cl3.Na.H/c1-11-18-19-14-4-2-3-5-16(14)25(10-12-8-13(22)6-7-15(12)23)17(19)9-24-20(18)21(26)27-11;1-7-11-12-8-4-2-3-5-9(8)16-10(12)6-15-13(11)14(17)18-7;8-4-5-3-6(9)1-2-7(5)10;;/h2-9,11H,10H2,1H3;2-7,16H,1H3;1-3H,4H2;;/q;;;+1;-1.

What are the key properties of sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one?

sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one has a molecular weight of 854.98 g/mol, XLogP of 9.57, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;1,4-dichloro-2-(chloromethyl)benzene;10-[(2,5-dichlorophenyl)methyl]-3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one;hydride;3-methyl-4-oxa-7,10-diazatetracyclo[7.7.0.02,6.011,16]hexadeca-1,6,8,11,13,15-hexaen-5-one is sourced from PubChem (CID 162232358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).