(3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane

C72H68N2O — CID 139158630

IUPAC(3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane
SMILESCCOCC.Cc1cc(C(c2ccccc2)c2ccccc2)c(N[C@H]2CNc3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C2(c2ccccc2)c2ccccc2)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C68H58N2.C4H10O/c1-48-43-58(63(50-27-11-3-12-28-50)51-29-13-4-14-30-51)66(59(44-48)64(52-31-15-5-16-32-52)53-33-17-6-18-34-53)70-62-47-69-67-60(65(54-35-19-7-20-36-54)55-37-21-8-22-38-55)45-49(2)46-61(67)68(62,56-39-23-9-24-40-56)57-41-25-10-26-42-57;1-3-5-4-2/h3-46,62-65,69-70H,47H2,1-2H3;3-4H2,1-2H3/t62-;/m0./s1
InChIKeyAOIBDLXIHODOOI-ONQYAIBJSA-N
MW977.35 g/mol
LogP17.13
Rot. Bonds15

About (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane

(3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane (PubChem CID 139158630) has the molecular formula C72H68N2O and a molecular weight of 977.35 g/mol. Its IUPAC name is (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane.

Molecular Properties

Compound Name(3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane
PubChem CID139158630
Molecular FormulaC72H68N2O
Molecular Weight977.35 g/mol
Exact Mass976.53
IUPAC Name(3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane
SMILESCCOCC.Cc1cc(C(c2ccccc2)c2ccccc2)c(N[C@H]2CNc3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C2(c2ccccc2)c2ccccc2)c(C(c2ccccc2)c2ccccc2)c1
InChIInChI=1S/C68H58N2.C4H10O/c1-48-43-58(63(50-27-11-3-12-28-50)51-29-13-4-14-30-51)66(59(44-48)64(52-31-15-5-16-32-52)53-33-17-6-18-34-53)70-62-47-69-67-60(65(54-35-19-7-20-36-54)55-37-21-8-22-38-55)45-49(2)46-61(67)68(62,56-39-23-9-24-40-56)57-41-25-10-26-42-57;1-3-5-4-2/h3-46,62-65,69-70H,47H2,1-2H3;3-4H2,1-2H3/t62-;/m0./s1
InChIKeyAOIBDLXIHODOOI-ONQYAIBJSA-N
XLogP17.13
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500977.35
LogP ≤ 517.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

2-N-(2,6-dibenzhydryl-4-methylphenyl)-1-N-[2,6-di(propan-2-yl)phenyl]-1,2-dihydroacenaphthylene-1,2-diamine
CID 141261142
diethyl 4-benzhydryl-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13001830
2-[(2,6-dibenzhydryl-4-methylphenyl)methyl]naphthalene-1,4-dione
CID 160558547
2-[chloro-(1-phenylcyclopropyl)methyl]-1-ethoxy-4-methylbenzene
CID 63447962
2-ethoxy-1-(3-fluoro-5-methylphenyl)-2-phenylethanol
CID 116757127
2,4-dimethyl-1-[(4-methylphenyl)-phenylmethyl]benzene
CID 22389703
2,6-dibenzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-4-methyl-N-trimethylsilylaniline
CID 102191993
2-(2-benzhydryl-4,6-dimethylanilino)-2H-acenaphthylen-1-one
CID 141261143
1-(2,6-dibenzhydryl-4-methoxyphenyl)-3-(2,6-dibenzhydryl-4-methylphenyl)-2H-imidazole
CID 158181373
1-[(3,5-dimethylphenyl)-phenylmethyl]-3,5-dimethylbenzene;ethane
CID 145412167
N-[(2,5-dimethylphenyl)-phenylmethyl]-N-methylazetidin-3-amine
CID 66188467
benzylbenzene;ethoxyethane
CID 69148831

Frequently Asked Questions

What is the IUPAC name of (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane?
The IUPAC name of (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane (CID 139158630) is (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane.
What is the SMILES notation for (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane?
The canonical SMILES for (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane is CCOCC.Cc1cc(C(c2ccccc2)c2ccccc2)c(N[C@H]2CNc3c(C(c4ccccc4)c4ccccc4)cc(C)cc3C2(c2ccccc2)c2ccccc2)c(C(c2ccccc2)c2ccccc2)c1.
What is the InChIKey of (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane?
The InChIKey is AOIBDLXIHODOOI-ONQYAIBJSA-N. The full InChI is InChI=1S/C68H58N2.C4H10O/c1-48-43-58(63(50-27-11-3-12-28-50)51-29-13-4-14-30-51)66(59(44-48)64(52-31-15-5-16-32-52)53-33-17-6-18-34-53)70-62-47-69-67-60(65(54-35-19-7-20-36-54)55-37-21-8-22-38-55)45-49(2)46-61(67)68(62,56-39-23-9-24-40-56)57-41-25-10-26-42-57;1-3-5-4-2/h3-46,62-65,69-70H,47H2,1-2H3;3-4H2,1-2H3/t62-;/m0./s1.
What are the key properties of (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane?
(3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane has a molecular weight of 977.35 g/mol, XLogP of 17.13, 15 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-benzhydryl-N-(2,6-dibenzhydryl-4-methylphenyl)-6-methyl-4,4-diphenyl-2,3-dihydro-1H-quinolin-3-amine;ethoxyethane is sourced from PubChem (CID 139158630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).