8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene

C28H25N — CID 171967825

IUPAC8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene
SMILESC1=C(c2cc3ccccc3c3ccccc23)CC2CCC1N2Cc1ccccc1
InChIInChI=1S/C28H25N/c1-2-8-20(9-3-1)19-29-23-14-15-24(29)17-22(16-23)28-18-21-10-4-5-11-25(21)26-12-6-7-13-27(26)28/h1-13,16,18,23-24H,14-15,17,19H2
InChIKeyICWHQJJMEACGCO-UHFFFAOYSA-N
MW375.52 g/mol
LogP6.81
Rot. Bonds3

About 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene

8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene (PubChem CID 171967825) has the molecular formula C28H25N and a molecular weight of 375.52 g/mol. Its IUPAC name is 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene
PubChem CID171967825
Molecular FormulaC28H25N
Molecular Weight375.52 g/mol
Exact Mass375.20
IUPAC Name8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene
SMILESC1=C(c2cc3ccccc3c3ccccc23)CC2CCC1N2Cc1ccccc1
InChIInChI=1S/C28H25N/c1-2-8-20(9-3-1)19-29-23-14-15-24(29)17-22(16-23)28-18-21-10-4-5-11-25(21)26-12-6-7-13-27(26)28/h1-13,16,18,23-24H,14-15,17,19H2
InChIKeyICWHQJJMEACGCO-UHFFFAOYSA-N
XLogP6.81
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.52
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-benzyl-3-(2,4-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972922
8-benzyl-3-naphthalen-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 67175391
8-benzyl-3-(2,5-dichlorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972923
8-benzyl-3-(2-ethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171972933
3-(1-benzothiophen-2-yl)-8-benzyl-8-azabicyclo[3.2.1]oct-2-ene
CID 171972339
8-benzyl-3-(2-phenylmethoxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171967717
8-benzyl-3-(2-propan-2-yloxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971014
8-benzyl-3-dibenzofuran-2-yl-8-azabicyclo[3.2.1]oct-2-ene
CID 171968586
8-benzyl-3-(3-fluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171973239
[3-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]methanol
CID 171972827
8-benzyl-3-(4-methoxy-3,5-dimethylphenyl)-8-azabicyclo[3.2.1]oct-2-ene
CID 171971011
6-(8-benzyl-8-azabicyclo[3.2.1]oct-2-en-3-yl)quinoline
CID 171970824

Frequently Asked Questions

What is the IUPAC name of 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene?
The IUPAC name of 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene (CID 171967825) is 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene is C1=C(c2cc3ccccc3c3ccccc23)CC2CCC1N2Cc1ccccc1.
What is the InChIKey of 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene?
The InChIKey is ICWHQJJMEACGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N/c1-2-8-20(9-3-1)19-29-23-14-15-24(29)17-22(16-23)28-18-21-10-4-5-11-25(21)26-12-6-7-13-27(26)28/h1-13,16,18,23-24H,14-15,17,19H2.
What are the key properties of 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene?
8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene has a molecular weight of 375.52 g/mol, XLogP of 6.81, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzyl-3-phenanthren-9-yl-8-azabicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 171967825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).