4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione

C26H14BrNO2 — CID 118390441

IUPAC4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2ccccc2c2cccc3c4cccc(-c5ccc(Br)cc5)c4c(=O)n1c23
InChIInChI=1S/C26H14BrNO2/c27-16-13-11-15(12-14-16)17-7-3-8-19-21-10-4-9-20-18-5-1-2-6-22(18)25(29)28(24(20)21)26(30)23(17)19/h1-14H
InChIKeyVNDRXPCRNDXZBV-UHFFFAOYSA-N
MW452.31 g/mol
LogP5.99
Rot. Bonds1

About 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione

4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione (PubChem CID 118390441) has the molecular formula C26H14BrNO2 and a molecular weight of 452.31 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione
PubChem CID118390441
Molecular FormulaC26H14BrNO2
Molecular Weight452.31 g/mol
Exact Mass451.02
IUPAC Name4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione
SMILESO=c1c2ccccc2c2cccc3c4cccc(-c5ccc(Br)cc5)c4c(=O)n1c23
InChIInChI=1S/C26H14BrNO2/c27-16-13-11-15(12-14-16)17-7-3-8-19-21-10-4-9-20-18-5-1-2-6-22(18)25(29)28(24(20)21)26(30)23(17)19/h1-14H
InChIKeyVNDRXPCRNDXZBV-UHFFFAOYSA-N
XLogP5.99
TPSA38.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.31
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione with MolForge

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Related Compounds

2-(2,20-dioxo-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaen-6-yl)benzonitrile
CID 118390431
6-(4-bromophenyl)benzo[d][2]benzazepine-5,7-dione
CID 2177103
3-(4-bromophenyl)-2,3-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-1,5(16),6,8,10,12,14-heptaen-4-one
CID 155801520
1,4,16,28-tetrazadodecacyclo[22.16.2.128,36.02,15.03,12.04,39.06,11.016,42.018,23.027,41.030,35.040,43]tritetraconta-2(15),3(12),6,8,10,13,18,20,22,24(42),25,27(41),30,32,34,36(43),37,39-octadecaene-5,17,29-trione
CID 166768796
CID 88889230
CID 88889230
spiro[1-azaheptacyclo[13.11.1.02,14.03,11.04,9.019,27.020,25]heptacosa-2(14),3(11),4,6,8,12,15,17,19(27),20,22,24-dodecaene-10,9'-fluorene]-26-one
CID 118343951
2,3-bis(4-bromophenyl)-1,4-diphenyltriphenylene
CID 142683584
10-(3-triphenylen-2-ylphenyl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaen-19-one
CID 142451987
2-(4-bromophenyl)-4-methylphthalazin-1-one
CID 755477
4-(4-bromophenyl)dibenzofuran
CID 59022098
2-(4-bromophenyl)-4,6-bis(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 142724155
5,10-bis(6-phenyldibenzothiophen-2-yl)-1-azapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2(7),3,5,8,10,12(20),13,15,17-nonaen-19-one
CID 154593104

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione?
The IUPAC name of 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione (CID 118390441) is 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione.
What is the SMILES notation for 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione?
The canonical SMILES for 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione is O=c1c2ccccc2c2cccc3c4cccc(-c5ccc(Br)cc5)c4c(=O)n1c23.
What is the InChIKey of 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione?
The InChIKey is VNDRXPCRNDXZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14BrNO2/c27-16-13-11-15(12-14-16)17-7-3-8-19-21-10-4-9-20-18-5-1-2-6-22(18)25(29)28(24(20)21)26(30)23(17)19/h1-14H.
What are the key properties of 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione?
4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione has a molecular weight of 452.31 g/mol, XLogP of 5.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-2,20-dione is sourced from PubChem (CID 118390441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).