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

C27H16Br2N4O — CID 46227330

IUPAC14,16-dibromo-3-(4-methylphenyl)-5-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
SMILESCc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1
InChIInChI=1S/C27H16Br2N4O/c1-15-7-9-16(10-8-15)19-13-22(17-5-3-2-4-6-17)31-25-23(19)26-32-24-20(11-18(28)12-21(24)29)27(34)33(26)14-30-25/h2-14H,1H3
InChIKeyXWZBSPTWPWGAEK-UHFFFAOYSA-N
MW572.26 g/mol
LogP6.96
Rot. Bonds2

About 14,16-dibromo-3-(4-methylphenyl)-5-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-3-(4-methylphenyl)-5-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 46227330) has the molecular formula C27H16Br2N4O and a molecular weight of 572.26 g/mol. Its IUPAC name is 14,16-dibromo-3-(4-methylphenyl)-5-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-3-(4-methylphenyl)-5-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 CID46227330
Molecular FormulaC27H16Br2N4O
Molecular Weight572.26 g/mol
Exact Mass569.97
IUPAC Name14,16-dibromo-3-(4-methylphenyl)-5-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
SMILESCc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1
InChIInChI=1S/C27H16Br2N4O/c1-15-7-9-16(10-8-15)19-13-22(17-5-3-2-4-6-17)31-25-23(19)26-32-24-20(11-18(28)12-21(24)29)27(34)33(26)14-30-25/h2-14H,1H3
InChIKeyXWZBSPTWPWGAEK-UHFFFAOYSA-N
XLogP6.96
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.26
LogP ≤ 56.96
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 14,16-dibromo-3-(4-methylphenyl)-5-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-3-(4-methylphenyl)-5-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 46227330) is 14,16-dibromo-3-(4-methylphenyl)-5-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-3-(4-methylphenyl)-5-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-3-(4-methylphenyl)-5-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 Cc1ccc(-c2cc(-c3ccccc3)nc3ncn4c(=O)c5cc(Br)cc(Br)c5nc4c23)cc1.
What is the InChIKey of 14,16-dibromo-3-(4-methylphenyl)-5-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 XWZBSPTWPWGAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16Br2N4O/c1-15-7-9-16(10-8-15)19-13-22(17-5-3-2-4-6-17)31-25-23(19)26-32-24-20(11-18(28)12-21(24)29)27(34)33(26)14-30-25/h2-14H,1H3.
What are the key properties of 14,16-dibromo-3-(4-methylphenyl)-5-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-3-(4-methylphenyl)-5-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 572.26 g/mol, XLogP of 6.96, 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-methylphenyl)-5-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 46227330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).