14,16-dibromo-3-(4-chlorophenyl)-5-(4-methylphenyl)-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

C27H15Br2ClN4O — CID 44555391

IUPAC14,16-dibromo-3-(4-chlorophenyl)-5-(4-methylphenyl)-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
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5cc(Br)cc(Br)c5nc34)n2)cc1
InChIInChI=1S/C27H15Br2ClN4O/c1-14-2-4-16(5-3-14)22-12-19(15-6-8-18(30)9-7-15)23-25(32-22)31-13-34-26(23)33-24-20(27(34)35)10-17(28)11-21(24)29/h2-13H,1H3
InChIKeyDWBNFDNXNTWLMZ-UHFFFAOYSA-N
MW606.71 g/mol
LogP7.61
Rot. Bonds2

About 14,16-dibromo-3-(4-chlorophenyl)-5-(4-methylphenyl)-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-3-(4-chlorophenyl)-5-(4-methylphenyl)-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 44555391) has the molecular formula C27H15Br2ClN4O and a molecular weight of 606.71 g/mol. Its IUPAC name is 14,16-dibromo-3-(4-chlorophenyl)-5-(4-methylphenyl)-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-3-(4-chlorophenyl)-5-(4-methylphenyl)-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 CID44555391
Molecular FormulaC27H15Br2ClN4O
Molecular Weight606.71 g/mol
Exact Mass603.93
IUPAC Name14,16-dibromo-3-(4-chlorophenyl)-5-(4-methylphenyl)-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
SMILESCc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5cc(Br)cc(Br)c5nc34)n2)cc1
InChIInChI=1S/C27H15Br2ClN4O/c1-14-2-4-16(5-3-14)22-12-19(15-6-8-18(30)9-7-15)23-25(32-22)31-13-34-26(23)33-24-20(27(34)35)10-17(28)11-21(24)29/h2-13H,1H3
InChIKeyDWBNFDNXNTWLMZ-UHFFFAOYSA-N
XLogP7.61
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.71
LogP ≤ 57.61
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-3-(4-chlorophenyl)-5-(4-methylphenyl)-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-3-(4-chlorophenyl)-5-(4-methylphenyl)-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-3-(4-chlorophenyl)-5-(4-methylphenyl)-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 44555391) is 14,16-dibromo-3-(4-chlorophenyl)-5-(4-methylphenyl)-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-3-(4-chlorophenyl)-5-(4-methylphenyl)-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-3-(4-chlorophenyl)-5-(4-methylphenyl)-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 Cc1ccc(-c2cc(-c3ccc(Cl)cc3)c3c(ncn4c(=O)c5cc(Br)cc(Br)c5nc34)n2)cc1.
What is the InChIKey of 14,16-dibromo-3-(4-chlorophenyl)-5-(4-methylphenyl)-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 DWBNFDNXNTWLMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Br2ClN4O/c1-14-2-4-16(5-3-14)22-12-19(15-6-8-18(30)9-7-15)23-25(32-22)31-13-34-26(23)33-24-20(27(34)35)10-17(28)11-21(24)29/h2-13H,1H3.
What are the key properties of 14,16-dibromo-3-(4-chlorophenyl)-5-(4-methylphenyl)-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-3-(4-chlorophenyl)-5-(4-methylphenyl)-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 606.71 g/mol, XLogP of 7.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14,16-dibromo-3-(4-chlorophenyl)-5-(4-methylphenyl)-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 44555391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).