6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

C27H21N — CID 59621843

IUPAC6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESC=Cc1cc(C)c(-c2cccc(-c3cc4c5c(cccc5n3)C=C4)c2)c(C)c1
InChIInChI=1S/C27H21N/c1-4-19-13-17(2)26(18(3)14-19)22-9-5-8-21(15-22)25-16-23-12-11-20-7-6-10-24(28-25)27(20)23/h4-16H,1H2,2-3H3
InChIKeyTVNUXLHGDRGZHP-UHFFFAOYSA-N
MW359.47 g/mol
LogP7.31
Rot. Bonds3

About 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (PubChem CID 59621843) has the molecular formula C27H21N and a molecular weight of 359.47 g/mol. Its IUPAC name is 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
PubChem CID59621843
Molecular FormulaC27H21N
Molecular Weight359.47 g/mol
Exact Mass359.17
IUPAC Name6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESC=Cc1cc(C)c(-c2cccc(-c3cc4c5c(cccc5n3)C=C4)c2)c(C)c1
InChIInChI=1S/C27H21N/c1-4-19-13-17(2)26(18(3)14-19)22-9-5-8-21(15-22)25-16-23-12-11-20-7-6-10-24(28-25)27(20)23/h4-16H,1H2,2-3H3
InChIKeyTVNUXLHGDRGZHP-UHFFFAOYSA-N
XLogP7.31
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.47
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-[3-(2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59622206
6-[3-(4-fluorophenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59622043
iridium;6-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621941
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
2-(3-ethenylphenyl)-1,3-dimethylbenzene
CID 123205650
iridium;6-[3-(2-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621999
6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
CID 59621695
6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;platinum
CID 59621960
4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 149363015
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621838
1-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methylcarbazole
CID 59621434
2-(3,5-dimethylphenyl)-4,5-dimethylquinoline
CID 59348519

Frequently Asked Questions

What is the IUPAC name of 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (CID 59621843) is 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is C=Cc1cc(C)c(-c2cccc(-c3cc4c5c(cccc5n3)C=C4)c2)c(C)c1.
What is the InChIKey of 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The InChIKey is TVNUXLHGDRGZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N/c1-4-19-13-17(2)26(18(3)14-19)22-9-5-8-21(15-22)25-16-23-12-11-20-7-6-10-24(28-25)27(20)23/h4-16H,1H2,2-3H3.
What are the key properties of 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene has a molecular weight of 359.47 g/mol, XLogP of 7.31, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(4-ethenyl-2,6-dimethylphenyl)phenyl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 59621843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).