14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

C28H15Br2NO — CID 139189889

IUPAC14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ccccc2-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c3cccc1c23
InChIInChI=1S/C28H15Br2NO/c29-18-12-8-16(9-13-18)24-22-6-3-7-23-25(22)27(20-4-1-2-5-21(20)28(23)32)31-26(24)17-10-14-19(30)15-11-17/h1-15H
InChIKeyCFLOGOIJAOQPSK-UHFFFAOYSA-N
MW541.24 g/mol
LogP8.31
Rot. Bonds2

About 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one

14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (PubChem CID 139189889) has the molecular formula C28H15Br2NO and a molecular weight of 541.24 g/mol. Its IUPAC name is 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.

Molecular Properties

Compound Name14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
PubChem CID139189889
Molecular FormulaC28H15Br2NO
Molecular Weight541.24 g/mol
Exact Mass538.95
IUPAC Name14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
SMILESO=C1c2ccccc2-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c3cccc1c23
InChIInChI=1S/C28H15Br2NO/c29-18-12-8-16(9-13-18)24-22-6-3-7-23-25(22)27(20-4-1-2-5-21(20)28(23)32)31-26(24)17-10-14-19(30)15-11-17/h1-15H
InChIKeyCFLOGOIJAOQPSK-UHFFFAOYSA-N
XLogP8.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.24
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The IUPAC name of 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one (CID 139189889) is 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one.
What is the SMILES notation for 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The canonical SMILES for 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is O=C1c2ccccc2-c2nc(-c3ccc(Br)cc3)c(-c3ccc(Br)cc3)c3cccc1c23.
What is the InChIKey of 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
The InChIKey is CFLOGOIJAOQPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15Br2NO/c29-18-12-8-16(9-13-18)24-22-6-3-7-23-25(22)27(20-4-1-2-5-21(20)28(23)32)31-26(24)17-10-14-19(30)15-11-17/h1-15H.
What are the key properties of 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one?
14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one has a molecular weight of 541.24 g/mol, XLogP of 8.31, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 14,15-bis(4-bromophenyl)-16-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one is sourced from PubChem (CID 139189889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).