2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline

C36H31FN2 — CID 20637512

IUPAC2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline
SMILESCCc1cccc(CC)c1NC(c1cccc(-c2ccc(F)cc2)n1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C36H31FN2/c1-3-24-12-9-13-25(4-2)35(24)39-36(34-18-10-17-33(38-34)26-19-21-28(37)22-20-26)32-23-27-11-5-6-14-29(27)30-15-7-8-16-31(30)32/h5-23,36,39H,3-4H2,1-2H3
InChIKeyDPQBAIXNFKUSOT-UHFFFAOYSA-N
MW510.66 g/mol
LogP9.52
Rot. Bonds7

About 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline

2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline (PubChem CID 20637512) has the molecular formula C36H31FN2 and a molecular weight of 510.66 g/mol. Its IUPAC name is 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline.

Molecular Properties

Compound Name2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline
PubChem CID20637512
Molecular FormulaC36H31FN2
Molecular Weight510.66 g/mol
Exact Mass510.25
IUPAC Name2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline
SMILESCCc1cccc(CC)c1NC(c1cccc(-c2ccc(F)cc2)n1)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C36H31FN2/c1-3-24-12-9-13-25(4-2)35(24)39-36(34-18-10-17-33(38-34)26-19-21-28(37)22-20-26)32-23-27-11-5-6-14-29(27)30-15-7-8-16-31(30)32/h5-23,36,39H,3-4H2,1-2H3
InChIKeyDPQBAIXNFKUSOT-UHFFFAOYSA-N
XLogP9.52
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.66
LogP ≤ 59.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N,N-Dimethyl-N'-(2-naphthalen-2-YL-quinolin-4-YL)-ethane-1, 2-diamine
CID 454715
2-methyl-N-(2-(piperidin-1-yl)ethyl)benzo[h]quinolin-4-amine
CID 709466
6-fluoro-3-[(3R,4R)-4-fluoropiperidin-3-yl]-2-naphthalen-2-yl-1H-indole
CID 10713670
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)propane-1,3-diamine
CID 10450866
N,N,N'-trimethyl-N'-(2-naphthalen-2-ylquinolin-4-yl)ethane-1,2-diamine
CID 44297074
1-(4-fluoronaphthalen-1-yl)-N-(1H-indol-2-ylmethyl)ethanamine
CID 57385341
CypA Inhibitor, 1c
CID 11710078
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)hexane-1,6-diamine
CID 10000887
N-[2-(dimethylamino)ethyl]-2-(2-naphtyl)quinolin-4-amine
CID 10020216
N',N'-dimethyl-N-(2-naphthalen-2-ylquinolin-4-yl)butane-1,4-diamine
CID 10451757
N',N'-dimethyl-N-(2-phenanthren-3-ylquinolin-4-yl)ethane-1,2-diamine
CID 44297153
N-((1-ethylpyrrolidin-2-yl)methyl)-2-(naphthalen-2-yl)quinolin-4-amine
CID 44421947

Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline?
The IUPAC name of 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline (CID 20637512) is 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline.
What is the SMILES notation for 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline?
The canonical SMILES for 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline is CCc1cccc(CC)c1NC(c1cccc(-c2ccc(F)cc2)n1)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline?
The InChIKey is DPQBAIXNFKUSOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31FN2/c1-3-24-12-9-13-25(4-2)35(24)39-36(34-18-10-17-33(38-34)26-19-21-28(37)22-20-26)32-23-27-11-5-6-14-29(27)30-15-7-8-16-31(30)32/h5-23,36,39H,3-4H2,1-2H3.
What are the key properties of 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline?
2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline has a molecular weight of 510.66 g/mol, XLogP of 9.52, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-N-[[6-(4-fluorophenyl)-2-pyridinyl]-phenanthren-9-ylmethyl]aniline is sourced from PubChem (CID 20637512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).