9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C36H33NO2 — CID 171965200

IUPAC9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(-c4ccccc4)cc3)CC1CCC2
InChIInChI=1S/C36H33NO2/c38-36(39-24-35-33-15-6-4-13-31(33)32-14-5-7-16-34(32)35)37-29-11-8-12-30(37)23-26(22-29)21-25-17-19-28(20-18-25)27-9-2-1-3-10-27/h1-7,9-10,13-20,22,29-30,35H,8,11-12,21,23-24H2
InChIKeyLGFIXWIMMFFMKS-UHFFFAOYSA-N
MW511.67 g/mol
LogP8.40
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171965200) has the molecular formula C36H33NO2 and a molecular weight of 511.67 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171965200
Molecular FormulaC36H33NO2
Molecular Weight511.67 g/mol
Exact Mass511.25
IUPAC Name9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESO=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(-c4ccccc4)cc3)CC1CCC2
InChIInChI=1S/C36H33NO2/c38-36(39-24-35-33-15-6-4-13-31(33)32-14-5-7-16-34(32)35)37-29-11-8-12-30(37)23-26(22-29)21-25-17-19-28(20-18-25)27-9-2-1-3-10-27/h1-7,9-10,13-20,22,29-30,35H,8,11-12,21,23-24H2
InChIKeyLGFIXWIMMFFMKS-UHFFFAOYSA-N
XLogP8.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 58.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

9H-fluoren-9-ylmethyl 3-(pyridin-4-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966953
9H-fluoren-9-ylmethyl 3-(2-phenylethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966500
9H-fluoren-9-ylmethyl 3-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171966786
9H-fluoren-9-ylmethyl 3-[(3-cyanophenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966228
9H-fluoren-9-ylmethyl 3-[[3-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965459
9H-fluoren-9-ylmethyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965134
9H-fluoren-9-ylmethyl 3-(cyclobutylmethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171967385
9H-fluoren-9-ylmethyl 3-(quinolin-8-ylmethyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965383
9H-fluoren-9-ylmethyl 3-(4-phenylmethoxyphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965179
9H-fluoren-9-ylmethyl 3-[[5-fluoro-2-(trifluoromethyl)phenyl]methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171965251
9H-fluoren-9-ylmethyl 3-(1-phenylethenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966484
9H-fluoren-9-ylmethyl 3-(3,5-difluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171966442

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171965200) is 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is O=C(OCC1c2ccccc2-c2ccccc21)N1C2C=C(Cc3ccc(-c4ccccc4)cc3)CC1CCC2.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is LGFIXWIMMFFMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33NO2/c38-36(39-24-35-33-15-6-4-13-31(33)32-14-5-7-16-34(32)35)37-29-11-8-12-30(37)23-26(22-29)21-25-17-19-28(20-18-25)27-9-2-1-3-10-27/h1-7,9-10,13-20,22,29-30,35H,8,11-12,21,23-24H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 511.67 g/mol, XLogP of 8.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-[(4-phenylphenyl)methyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171965200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).