1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline

C21H17N — CID 140797896

IUPAC1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline
SMILESC1=CC(c2ncc(-c3ccccc3)c3ccccc23)=CCC1
InChIInChI=1S/C21H17N/c1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20/h1,3-5,7-15H,2,6H2
InChIKeyRVGYVTMDGUQMJM-UHFFFAOYSA-N
MW283.37 g/mol
LogP5.64
Rot. Bonds2

About 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline

1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline (PubChem CID 140797896) has the molecular formula C21H17N and a molecular weight of 283.37 g/mol. Its IUPAC name is 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline.

Molecular Properties

Compound Name1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline
PubChem CID140797896
Molecular FormulaC21H17N
Molecular Weight283.37 g/mol
Exact Mass283.14
IUPAC Name1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline
SMILESC1=CC(c2ncc(-c3ccccc3)c3ccccc23)=CCC1
InChIInChI=1S/C21H17N/c1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20/h1,3-5,7-15H,2,6H2
InChIKeyRVGYVTMDGUQMJM-UHFFFAOYSA-N
XLogP5.64
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500283.37
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclohexa-1,5-dien-1-yl-3-(2-phenylphenyl)benzene
CID 145066213
cyclohexa-1,5-dien-1-ylbenzene;methane
CID 156791104
4-cyclohexa-1,5-dien-1-yl-5-phenyl-1,3-oxazole
CID 123194769
1-cyclohexa-1,5-dien-1-yl-2,3,4-triphenylbenzene
CID 174079697
1-cyclohexa-1,5-dien-1-yl-2-methyl-3-phenylbenzene
CID 144787270
5-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidine;(Z)-but-2-ene
CID 144696850
iridium;1-(2-methanidylphenyl)-4-phenylisoquinoline
CID 155609024
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-phenyl-1,3,5-triazine
CID 146207336
2-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-ylquinazoline
CID 134432211
2-cyclohexa-1,5-dien-1-yl-4-(3-phenylphenyl)quinazoline
CID 142415982
2-(2-cyclohexa-1,5-dien-1-ylphenyl)-7-(2-phenylphenyl)fluoren-9-one
CID 129170615
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-(4-phenylphenyl)-1,3,5-triazine
CID 142451993

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline?
The IUPAC name of 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline (CID 140797896) is 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline.
What is the SMILES notation for 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline?
The canonical SMILES for 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline is C1=CC(c2ncc(-c3ccccc3)c3ccccc23)=CCC1.
What is the InChIKey of 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline?
The InChIKey is RVGYVTMDGUQMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N/c1-3-9-16(10-4-1)20-15-22-21(17-11-5-2-6-12-17)19-14-8-7-13-18(19)20/h1,3-5,7-15H,2,6H2.
What are the key properties of 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline?
1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline has a molecular weight of 283.37 g/mol, XLogP of 5.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexa-1,5-dien-1-yl-4-phenylisoquinoline is sourced from PubChem (CID 140797896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).