[(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide

C29H22F2N2 — CID 145280808

IUPAC[(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide
SMILESC=Cc1cccc2c1/C(=C\C)C1=C(c3ccc(F)cc3)/C(=N/C#N)C(C3C=CC(F)=CC3)C12
InChIInChI=1S/C29H22F2N2/c1-3-17-6-5-7-23-24(17)22(4-2)27-25(18-8-12-20(30)13-9-18)29(33-16-32)26(28(23)27)19-10-14-21(31)15-11-19/h3-10,12-15,19,26,28H,1,11H2,2H3/b22-4+,33-29-
InChIKeyRVFYYCQJQKGEBP-OIAOBHCLSA-N
MW436.51 g/mol
LogP7.40
Rot. Bonds3

About [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide

[(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide (PubChem CID 145280808) has the molecular formula C29H22F2N2 and a molecular weight of 436.51 g/mol. Its IUPAC name is [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide.

Molecular Properties

Compound Name[(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide
PubChem CID145280808
Molecular FormulaC29H22F2N2
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Name[(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide
SMILESC=Cc1cccc2c1/C(=C\C)C1=C(c3ccc(F)cc3)/C(=N/C#N)C(C3C=CC(F)=CC3)C12
InChIInChI=1S/C29H22F2N2/c1-3-17-6-5-7-23-24(17)22(4-2)27-25(18-8-12-20(30)13-9-18)29(33-16-32)26(28(23)27)19-10-14-21(31)15-11-19/h3-10,12-15,19,26,28H,1,11H2,2H3/b22-4+,33-29-
InChIKeyRVFYYCQJQKGEBP-OIAOBHCLSA-N
XLogP7.40
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 57.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-fluorophenyl)-N-methyl-2,3-dihydroinden-1-imine
CID 13543916
[(6Z)-2,8-difluoro-6-isocyanoiminoindeno[1,2-b]fluoren-12-ylidene]cyanamide
CID 58509777
[(10Z)-2,8-difluoro-10-isocyanoiminoindeno[2,1-b]fluoren-12-ylidene]cyanamide
CID 58518239
1-[6,8-bis[C-(1,1,2,2,3,3,3-heptafluoropropyl)-N-methylcarbonimidoyl]-9H-fluoren-2-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine
CID 59157266
1-[7-(C,N-dimethylcarbonimidoyl)-9H-fluoren-3-yl]-2,2,3,3,4,4,4-heptafluoro-N-methylbutan-1-imine
CID 59157334
[2,7-Bis(3,5-difluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194395
[2,7-Bis(3,4,5-trifluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194417
[2,7-Bis(3-fluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194425
[2,7-Bis(2,4-difluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194427
[2,7-Bis(4-fluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194444
[2,7-Bis(3,4-difluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194480
[2,7-Bis(2-fluorophenyl)fluoren-9-ylidene]cyanamide
CID 59194482

Frequently Asked Questions

What is the IUPAC name of [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide?
The IUPAC name of [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide (CID 145280808) is [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide.
What is the SMILES notation for [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide?
The canonical SMILES for [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide is C=Cc1cccc2c1/C(=C\C)C1=C(c3ccc(F)cc3)/C(=N/C#N)C(C3C=CC(F)=CC3)C12.
What is the InChIKey of [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide?
The InChIKey is RVFYYCQJQKGEBP-OIAOBHCLSA-N. The full InChI is InChI=1S/C29H22F2N2/c1-3-17-6-5-7-23-24(17)22(4-2)27-25(18-8-12-20(30)13-9-18)29(33-16-32)26(28(23)27)19-10-14-21(31)15-11-19/h3-10,12-15,19,26,28H,1,11H2,2H3/b22-4+,33-29-.
What are the key properties of [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide?
[(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide has a molecular weight of 436.51 g/mol, XLogP of 7.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-5-ethenyl-4-ethylidene-1-(4-fluorocyclohexa-2,4-dien-1-yl)-3-(4-fluorophenyl)-1,8b-dihydrocyclopenta[a]inden-2-ylidene]cyanamide is sourced from PubChem (CID 145280808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).