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

C26H15ClN4O — CID 46227318

IUPAC5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one
SMILESO=c1c2ccccc2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12
InChIInChI=1S/C26H15ClN4O/c27-18-12-10-17(11-13-18)22-14-20(16-6-2-1-3-7-16)23-24(29-22)28-15-31-25(23)30-21-9-5-4-8-19(21)26(31)32/h1-15H
InChIKeyMXLBSARWILWTCH-UHFFFAOYSA-N
MW434.89 g/mol
LogP5.78
Rot. Bonds2

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

5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one (PubChem CID 46227318) has the molecular formula C26H15ClN4O and a molecular weight of 434.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one
PubChem CID46227318
Molecular FormulaC26H15ClN4O
Molecular Weight434.89 g/mol
Exact Mass434.09
IUPAC Name5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one
SMILESO=c1c2ccccc2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12
InChIInChI=1S/C26H15ClN4O/c27-18-12-10-17(11-13-18)22-14-20(16-6-2-1-3-7-16)23-24(29-22)28-15-31-25(23)30-21-9-5-4-8-19(21)26(31)32/h1-15H
InChIKeyMXLBSARWILWTCH-UHFFFAOYSA-N
XLogP5.78
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.89
LogP ≤ 55.78
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 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
The IUPAC name of 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one (CID 46227318) is 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one.
What is the SMILES notation for 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
The canonical SMILES for 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one is O=c1c2ccccc2nc2c3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)nc3ncn12.
What is the InChIKey of 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
The InChIKey is MXLBSARWILWTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClN4O/c27-18-12-10-17(11-13-18)22-14-20(16-6-2-1-3-7-16)23-24(29-22)28-15-31-25(23)30-21-9-5-4-8-19(21)26(31)32/h1-15H.
What are the key properties of 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one?
5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one has a molecular weight of 434.89 g/mol, XLogP of 5.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-phenyl-6,8,10,18-tetrazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2(7),3,5,8,12,14,16-octaen-11-one is sourced from PubChem (CID 46227318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).