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

C27H17NO — CID 59621569

IUPAC3-(3-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESc1ccc(Oc2cccc(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)cc1
InChIInChI=1S/C27H17NO/c1-2-9-19(10-3-1)29-20-11-6-8-18(16-20)26-17-24-22-13-5-4-12-21(22)23-14-7-15-25(28-26)27(23)24/h1-17H
InChIKeyPOLKXRGIOUTMHF-UHFFFAOYSA-N
MW371.44 g/mol
LogP7.34
Rot. Bonds3

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

3-(3-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (PubChem CID 59621569) has the molecular formula C27H17NO and a molecular weight of 371.44 g/mol. Its IUPAC name is 3-(3-phenoxyphenyl)-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-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
PubChem CID59621569
Molecular FormulaC27H17NO
Molecular Weight371.44 g/mol
Exact Mass371.13
IUPAC Name3-(3-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
SMILESc1ccc(Oc2cccc(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)cc1
InChIInChI=1S/C27H17NO/c1-2-9-19(10-3-1)29-20-11-6-8-18(16-20)26-17-24-22-13-5-4-12-21(22)23-14-7-15-25(28-26)27(23)24/h1-17H
InChIKeyPOLKXRGIOUTMHF-UHFFFAOYSA-N
XLogP7.34
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.44
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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-(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-(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
1-phenoxy-4-(3-phenylphenoxy)benzene
CID 14832823
6-(3-phenoxyphenyl)pyrimidin-4-amine
CID 152697085
2-(3-phenoxyphenyl)-1H-benzimidazole
CID 1042921
2-[3-[3-(2-aminophenyl)phenoxy]phenyl]aniline
CID 66972301
2-[4-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155050379
2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenylpyrimidine;2-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenoxy]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenoxy]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 157416880

Frequently Asked Questions

What is the IUPAC name of 3-(3-phenoxyphenyl)-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-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene (CID 59621569) is 3-(3-phenoxyphenyl)-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-phenoxyphenyl)-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-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene is c1ccc(Oc2cccc(-c3cc4c5c(cccc5n3)-c3ccccc3-4)c2)cc1.
What is the InChIKey of 3-(3-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
The InChIKey is POLKXRGIOUTMHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17NO/c1-2-9-19(10-3-1)29-20-11-6-8-18(16-20)26-17-24-22-13-5-4-12-21(22)23-14-7-15-25(28-26)27(23)24/h1-17H.
What are the key properties of 3-(3-phenoxyphenyl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene?
3-(3-phenoxyphenyl)-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 371.44 g/mol, XLogP of 7.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxyphenyl)-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 59621569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).