14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one

C26H13Br2ClN4O — CID 46227275

IUPAC14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
SMILESO=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12
InChIInChI=1S/C26H13Br2ClN4O/c27-16-10-19-23(20(28)11-16)32-25-22-18(14-4-2-1-3-5-14)12-21(15-6-8-17(29)9-7-15)31-24(22)30-13-33(25)26(19)34/h1-13H
InChIKeyDYDMLTBRDRHKJM-UHFFFAOYSA-N
MW592.68 g/mol
LogP7.30
Rot. Bonds2

About 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one

14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one (PubChem CID 46227275) has the molecular formula C26H13Br2ClN4O and a molecular weight of 592.68 g/mol. Its IUPAC name is 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one.

Molecular Properties

Compound Name14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
PubChem CID46227275
Molecular FormulaC26H13Br2ClN4O
Molecular Weight592.68 g/mol
Exact Mass589.91
IUPAC Name14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one
SMILESO=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12
InChIInChI=1S/C26H13Br2ClN4O/c27-16-10-19-23(20(28)11-16)32-25-22-18(14-4-2-1-3-5-14)12-21(15-6-8-17(29)9-7-15)31-24(22)30-13-33(25)26(19)34/h1-13H
InChIKeyDYDMLTBRDRHKJM-UHFFFAOYSA-N
XLogP7.30
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.68
LogP ≤ 57.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
The IUPAC name of 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one (CID 46227275) is 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one.
What is the SMILES notation for 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
The canonical SMILES for 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one is O=c1c2cc(Br)cc(Br)c2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12.
What is the InChIKey of 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
The InChIKey is DYDMLTBRDRHKJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13Br2ClN4O/c27-16-10-19-23(20(28)11-16)32-25-22-18(14-4-2-1-3-5-14)12-21(15-6-8-17(29)9-7-15)31-24(22)30-13-33(25)26(19)34/h1-13H.
What are the key properties of 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one?
14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one has a molecular weight of 592.68 g/mol, XLogP of 7.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-dibromo-5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12(17),13,15-octaen-11-one is sourced from PubChem (CID 46227275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).