3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

C27H15Br2N — CID 59622204

IUPAC3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESBrc1cc(Br)cc(-c2cccc(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)c1
InChIInChI=1S/C27H15Br2N/c28-19-12-18(13-20(29)14-19)16-5-3-6-17(11-16)26-15-24-22-8-2-1-7-21(22)23-9-4-10-25(30-26)27(23)24/h1-15H
InChIKeyNCAWWBKEKHRMDW-UHFFFAOYSA-N
MW513.23 g/mol
LogP8.74
Rot. Bonds2

About 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene

3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (PubChem CID 59622204) has the molecular formula C27H15Br2N and a molecular weight of 513.23 g/mol. Its IUPAC name is 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.

Molecular Properties

Compound Name3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
PubChem CID59622204
Molecular FormulaC27H15Br2N
Molecular Weight513.23 g/mol
Exact Mass510.96
IUPAC Name3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESBrc1cc(Br)cc(-c2cccc(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)c1
InChIInChI=1S/C27H15Br2N/c28-19-12-18(13-20(29)14-19)16-5-3-6-17(11-16)26-15-24-22-8-2-1-7-21(22)23-9-4-10-25(30-26)27(23)24/h1-15H
InChIKeyNCAWWBKEKHRMDW-UHFFFAOYSA-N
XLogP8.74
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.23
LogP ≤ 58.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene with MolForge

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Related Compounds

3-[3-(4-bromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621656
3-(3-phenylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621439
3-(3-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621569
3-(4-ethenylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621646
3-(3-tridecylphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621692
3-dibenzothiophen-3-yl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 59621539
4-[4-(4-fluoranthen-2-ylphenyl)phenyl]-2-phenyl-6-(3-phenylphenyl)pyrimidine
CID 130295102
2,6-bis(3-bromophenyl)-4-phenylpyridine
CID 59428691
1,3-diphenyl-7-[3-[2-phenyl-6-(3-phenylphenyl)-4-pyridinyl]phenyl]benzo[f]quinoline
CID 166568688
4-[3-(6-fluoranthen-2-ylnaphthalen-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 130295196
8-(3,5-diphenylphenyl)-15-phenyl-8,14-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 126682868
2-(3-fluoranthen-2-ylphenyl)-4,6-bis(4-phenylphenyl)pyrimidine
CID 130295035

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The IUPAC name of 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (CID 59622204) is 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene.
What is the SMILES notation for 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The canonical SMILES for 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is Brc1cc(Br)cc(-c2cccc(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)c1.
What is the InChIKey of 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The InChIKey is NCAWWBKEKHRMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H15Br2N/c28-19-12-18(13-20(29)14-19)16-5-3-6-17(11-16)26-15-24-22-8-2-1-7-21(22)23-9-4-10-25(30-26)27(23)24/h1-15H.
What are the key properties of 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene has a molecular weight of 513.23 g/mol, XLogP of 8.74, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3,5-dibromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is sourced from PubChem (CID 59622204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).