2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene

C21H19I — CID 70987003

IUPAC2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene
SMILESCC1(C)c2cc(I)ccc2-c2ccc(C3=CCCC=C3)cc21
InChIInChI=1S/C21H19I/c1-21(2)19-12-15(14-6-4-3-5-7-14)8-10-17(19)18-11-9-16(22)13-20(18)21/h4,6-13H,3,5H2,1-2H3
InChIKeyFQIYPMCOIXFKPT-UHFFFAOYSA-N
MW398.29 g/mol
LogP6.33
Rot. Bonds1

About 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene

2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene (PubChem CID 70987003) has the molecular formula C21H19I and a molecular weight of 398.29 g/mol. Its IUPAC name is 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene.

Molecular Properties

Compound Name2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene
PubChem CID70987003
Molecular FormulaC21H19I
Molecular Weight398.29 g/mol
Exact Mass398.05
IUPAC Name2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene
SMILESCC1(C)c2cc(I)ccc2-c2ccc(C3=CCCC=C3)cc21
InChIInChI=1S/C21H19I/c1-21(2)19-12-15(14-6-4-3-5-7-14)8-10-17(19)18-11-9-16(22)13-20(18)21/h4,6-13H,3,5H2,1-2H3
InChIKeyFQIYPMCOIXFKPT-UHFFFAOYSA-N
XLogP6.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-(5,6-dihydronaphthalen-2-yl)-7-iodo-9,9-dimethylfluorene
CID 70999827
N-(5-cyclohexa-1,5-dien-1-yl-2-phenylphenyl)-N,9,9-trimethylfluoren-2-amine
CID 145303021
1-N-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-N,2-N-bis(9,9-dimethylfluoren-2-yl)-1-N-(4-phenylphenyl)benzene-1,2-diamine
CID 139322169
4-cyclohexa-1,5-dien-1-yl-N-[4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 146247654
2,5-di(cyclohexa-1,5-dien-1-yl)aniline
CID 170416463
3-cyclohexa-1,5-dien-1-yl-7,9,9-trimethyl-1-phenylfluorene
CID 178165636
2-cyclohexa-1,5-dien-1-yl-4-[10-(9,9-dimethylfluoren-2-yl)anthracen-9-yl]-6-phenyl-1,3,5-triazine
CID 145390974
2-(4-cyclohexa-1,5-dien-1-ylphenyl)-4-[3-[3-(12',12'-dimethylspiro[cyclohexane-1,6'-indeno[1,2-b]fluorene]-2'-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 166902740
4-cyclohexa-1,5-dien-1-yl-2-[4-[6-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]phenyl]-6-phenylpyrimidine
CID 137381315
N-(2-cyclohexa-1,5-dien-1-yl-4-phenylphenyl)-9,9-dimethylfluoren-2-amine
CID 156510122
N-(4-cyclohexa-1,5-dien-1-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)-6,6,12,12-tetramethyl-10-phenylindeno[1,2-b]fluoren-2-amine
CID 142541184
3-(7-cyclohexa-1,5-dien-1-yl-9,9-dimethylfluoren-3-yl)-N-[4-[3-methyl-2-(2-methylphenyl)phenyl]phenyl]-N-phenylaniline;propane
CID 156827524

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene?
The IUPAC name of 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene (CID 70987003) is 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene.
What is the SMILES notation for 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene?
The canonical SMILES for 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene is CC1(C)c2cc(I)ccc2-c2ccc(C3=CCCC=C3)cc21.
What is the InChIKey of 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene?
The InChIKey is FQIYPMCOIXFKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19I/c1-21(2)19-12-15(14-6-4-3-5-7-14)8-10-17(19)18-11-9-16(22)13-20(18)21/h4,6-13H,3,5H2,1-2H3.
What are the key properties of 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene?
2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene has a molecular weight of 398.29 g/mol, XLogP of 6.33, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexa-1,5-dien-1-yl-7-iodo-9,9-dimethylfluorene is sourced from PubChem (CID 70987003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).