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

C27H16BrN — CID 59621656

IUPAC3-[3-(4-bromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESBrc1ccc(-c2cccc(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)cc1
InChIInChI=1S/C27H16BrN/c28-20-13-11-17(12-14-20)18-5-3-6-19(15-18)26-16-24-22-8-2-1-7-21(22)23-9-4-10-25(29-26)27(23)24/h1-16H
InChIKeyVVZWFGNOHOMOHH-UHFFFAOYSA-N
MW434.34 g/mol
LogP7.98
Rot. Bonds2

About 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

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 (PubChem CID 59621656) has the molecular formula C27H16BrN and a molecular weight of 434.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[3-(4-bromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
PubChem CID59621656
Molecular FormulaC27H16BrN
Molecular Weight434.34 g/mol
Exact Mass433.05
IUPAC Name3-[3-(4-bromophenyl)phenyl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESBrc1ccc(-c2cccc(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)cc1
InChIInChI=1S/C27H16BrN/c28-20-13-11-17(12-14-20)18-5-3-6-19(15-18)26-16-24-22-8-2-1-7-21(22)23-9-4-10-25(29-26)27(23)24/h1-16H
InChIKeyVVZWFGNOHOMOHH-UHFFFAOYSA-N
XLogP7.98
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.34
LogP ≤ 57.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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-(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
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
2-(4-bromophenyl)-4,6-bis(3-phenylphenyl)pyrimidine
CID 130452666
4-(4-bromophenyl)-2,6-bis(3-phenylphenyl)pyrimidine
CID 166009976
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-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
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-[3-(4-fluorophenyl)benzene-6-id-1-yl]-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;iridium
CID 59621804
2-(3-fluoranthen-2-ylphenyl)-4,6-bis(4-phenylphenyl)pyrimidine
CID 130295035
4-[4-(3-fluoranthen-2-ylphenyl)phenyl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 130295026

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Brc1ccc(-c2cccc(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)cc1.
What is the InChIKey of 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?
The InChIKey is VVZWFGNOHOMOHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16BrN/c28-20-13-11-17(12-14-20)18-5-3-6-19(15-18)26-16-24-22-8-2-1-7-21(22)23-9-4-10-25(29-26)27(23)24/h1-16H.
What are the key properties of 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?
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 has a molecular weight of 434.34 g/mol, XLogP of 7.98, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59621656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).