5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

C70H44BBrN2O4 — CID 159431270

IUPAC5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
SMILESBrc1ccc2c(c1)Oc1cccc3cncc-2c13.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)Oc3cccc5cncc-4c35)c3ccccc23)cc1
InChIInChI=1S/C35H21NO.C20H15BO2.C15H8BrNO/c1-2-9-22(10-3-1)33-26-12-4-6-14-28(26)34(29-15-7-5-13-27(29)33)23-17-18-25-30-21-36-20-24-11-8-16-31(35(24)30)37-32(25)19-23;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;16-10-4-5-11-12-8-17-7-9-2-1-3-13(15(9)12)18-14(11)6-10/h1-21H;1-13,22-23H;1-8H
InChIKeyLRAACTBCNVBZGK-UHFFFAOYSA-N
MW1067.85 g/mol
LogP17.76
Rot. Bonds4

About 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene

5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (PubChem CID 159431270) has the molecular formula C70H44BBrN2O4 and a molecular weight of 1067.85 g/mol. Its IUPAC name is 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.

Molecular Properties

Compound Name5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
PubChem CID159431270
Molecular FormulaC70H44BBrN2O4
Molecular Weight1067.85 g/mol
Exact Mass1066.26
IUPAC Name5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene
SMILESBrc1ccc2c(c1)Oc1cccc3cncc-2c13.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)Oc3cccc5cncc-4c35)c3ccccc23)cc1
InChIInChI=1S/C35H21NO.C20H15BO2.C15H8BrNO/c1-2-9-22(10-3-1)33-26-12-4-6-14-28(26)34(29-15-7-5-13-27(29)33)23-17-18-25-30-21-36-20-24-11-8-16-31(35(24)30)37-32(25)19-23;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;16-10-4-5-11-12-8-17-7-9-2-1-3-13(15(9)12)18-14(11)6-10/h1-21H;1-13,22-23H;1-8H
InChIKeyLRAACTBCNVBZGK-UHFFFAOYSA-N
XLogP17.76
TPSA84.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001067.85
LogP ≤ 517.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The IUPAC name of 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene (CID 159431270) is 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene.
What is the SMILES notation for 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The canonical SMILES for 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is Brc1ccc2c(c1)Oc1cccc3cncc-2c13.OB(O)c1c2ccccc2c(-c2ccccc2)c2ccccc12.c1ccc(-c2c3ccccc3c(-c3ccc4c(c3)Oc3cccc5cncc-4c35)c3ccccc23)cc1.
What is the InChIKey of 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
The InChIKey is LRAACTBCNVBZGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21NO.C20H15BO2.C15H8BrNO/c1-2-9-22(10-3-1)33-26-12-4-6-14-28(26)34(29-15-7-5-13-27(29)33)23-17-18-25-30-21-36-20-24-11-8-16-31(35(24)30)37-32(25)19-23;22-21(23)20-17-12-6-4-10-15(17)19(14-8-2-1-3-9-14)16-11-5-7-13-18(16)20;16-10-4-5-11-12-8-17-7-9-2-1-3-13(15(9)12)18-14(11)6-10/h1-21H;1-13,22-23H;1-8H.
What are the key properties of 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene?
5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene has a molecular weight of 1067.85 g/mol, XLogP of 17.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene;(10-phenylanthracen-9-yl)boronic acid;5-(10-phenylanthracen-9-yl)-8-oxa-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,9,11,13,15-octaene is sourced from PubChem (CID 159431270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).