14-bromo-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

C27H16BrClN4O — CID 44555397

IUPAC14-bromo-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)ccc5nc34)n2)cc1
InChIInChI=1S/C27H16BrClN4O/c1-15-2-4-17(5-3-15)23-13-20(16-6-9-19(29)10-7-16)24-25(31-23)30-14-33-26(24)32-22-11-8-18(28)12-21(22)27(33)34/h2-14H,1H3
InChIKeyCVJJSTKWUDBARQ-UHFFFAOYSA-N
MW527.81 g/mol
LogP6.85
Rot. Bonds2

About 14-bromo-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-bromo-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 44555397) has the molecular formula C27H16BrClN4O and a molecular weight of 527.81 g/mol. Its IUPAC name is 14-bromo-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-bromo-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 CID44555397
Molecular FormulaC27H16BrClN4O
Molecular Weight527.81 g/mol
Exact Mass526.02
IUPAC Name14-bromo-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)ccc5nc34)n2)cc1
InChIInChI=1S/C27H16BrClN4O/c1-15-2-4-17(5-3-15)23-13-20(16-6-9-19(29)10-7-16)24-25(31-23)30-14-33-26(24)32-22-11-8-18(28)12-21(22)27(33)34/h2-14H,1H3
InChIKeyCVJJSTKWUDBARQ-UHFFFAOYSA-N
XLogP6.85
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.81
LogP ≤ 56.85
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-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-bromo-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 44555397) is 14-bromo-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-bromo-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-bromo-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)ccc5nc34)n2)cc1.
What is the InChIKey of 14-bromo-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 CVJJSTKWUDBARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrClN4O/c1-15-2-4-17(5-3-15)23-13-20(16-6-9-19(29)10-7-16)24-25(31-23)30-14-33-26(24)32-22-11-8-18(28)12-21(22)27(33)34/h2-14H,1H3.
What are the key properties of 14-bromo-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-bromo-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 527.81 g/mol, XLogP of 6.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-bromo-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 44555397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).