[7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide

C29H19F3N2 — CID 162605165

IUPAC[7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide
SMILESN#C/N=C1/C(c2ccccc2)=C2c3ccc(C(F)(F)F)c4cccc(c34)C2C1C1=CCCC=C1
InChIInChI=1S/C29H19F3N2/c30-29(31,32)22-15-14-21-25-19(22)12-7-13-20(25)26-23(17-8-3-1-4-9-17)28(34-16-33)24(27(21)26)18-10-5-2-6-11-18/h2-3,5-15,23,26H,1,4H2/b34-28+
InChIKeyUIHSIUZCIYUQIB-CDSHQWRTSA-N
MW452.48 g/mol
LogP7.69
Rot. Bonds2

About [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide

[7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide (PubChem CID 162605165) has the molecular formula C29H19F3N2 and a molecular weight of 452.48 g/mol. Its IUPAC name is [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide.

Molecular Properties

Compound Name[7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide
PubChem CID162605165
Molecular FormulaC29H19F3N2
Molecular Weight452.48 g/mol
Exact Mass452.15
IUPAC Name[7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide
SMILESN#C/N=C1/C(c2ccccc2)=C2c3ccc(C(F)(F)F)c4cccc(c34)C2C1C1=CCCC=C1
InChIInChI=1S/C29H19F3N2/c30-29(31,32)22-15-14-21-25-19(22)12-7-13-20(25)26-23(17-8-3-1-4-9-17)28(34-16-33)24(27(21)26)18-10-5-2-6-11-18/h2-3,5-15,23,26H,1,4H2/b34-28+
InChIKeyUIHSIUZCIYUQIB-CDSHQWRTSA-N
XLogP7.69
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.48
LogP ≤ 57.69
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide?
The IUPAC name of [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide (CID 162605165) is [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide.
What is the SMILES notation for [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide?
The canonical SMILES for [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide is N#C/N=C1/C(c2ccccc2)=C2c3ccc(C(F)(F)F)c4cccc(c34)C2C1C1=CCCC=C1.
What is the InChIKey of [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide?
The InChIKey is UIHSIUZCIYUQIB-CDSHQWRTSA-N. The full InChI is InChI=1S/C29H19F3N2/c30-29(31,32)22-15-14-21-25-19(22)12-7-13-20(25)26-23(17-8-3-1-4-9-17)28(34-16-33)24(27(21)26)18-10-5-2-6-11-18/h2-3,5-15,23,26H,1,4H2/b34-28+.
What are the key properties of [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide?
[7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide has a molecular weight of 452.48 g/mol, XLogP of 7.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyclohexa-1,5-dien-1-yl-9-phenyl-3-(trifluoromethyl)-6b,7-dihydrocyclopenta[a]acenaphthylen-8-ylidene]cyanamide is sourced from PubChem (CID 162605165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).