14-bromo-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

C26H14BrClN4O — CID 46227256

IUPAC14-bromo-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)ccc2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12
InChIInChI=1S/C26H14BrClN4O/c27-17-8-11-21-20(12-17)26(33)32-14-29-24-23(25(32)31-21)19(15-4-2-1-3-5-15)13-22(30-24)16-6-9-18(28)10-7-16/h1-14H
InChIKeyBQRSDPJTAZKGDL-UHFFFAOYSA-N
MW513.78 g/mol
LogP6.54
Rot. Bonds2

About 14-bromo-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-bromo-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 46227256) has the molecular formula C26H14BrClN4O and a molecular weight of 513.78 g/mol. Its IUPAC name is 14-bromo-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-bromo-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 CID46227256
Molecular FormulaC26H14BrClN4O
Molecular Weight513.78 g/mol
Exact Mass512.00
IUPAC Name14-bromo-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)ccc2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12
InChIInChI=1S/C26H14BrClN4O/c27-17-8-11-21-20(12-17)26(33)32-14-29-24-23(25(32)31-21)19(15-4-2-1-3-5-15)13-22(30-24)16-6-9-18(28)10-7-16/h1-14H
InChIKeyBQRSDPJTAZKGDL-UHFFFAOYSA-N
XLogP6.54
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.78
LogP ≤ 56.54
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'}

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Frequently Asked Questions

What is the IUPAC name of 14-bromo-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-bromo-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 46227256) is 14-bromo-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-bromo-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-bromo-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)ccc2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12.
What is the InChIKey of 14-bromo-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 BQRSDPJTAZKGDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BrClN4O/c27-17-8-11-21-20(12-17)26(33)32-14-29-24-23(25(32)31-21)19(15-4-2-1-3-5-15)13-22(30-24)16-6-9-18(28)10-7-16/h1-14H.
What are the key properties of 14-bromo-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-bromo-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 513.78 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-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 46227256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).