N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine

C53H63N5O — CID 170932734

IUPACN-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine
SMILESC=Nc1c(C)c2cc(C)ccc2n1-c1cc(Oc2cc(C3=N[C@](C)(C(C(C)C)C(C)C)C(C)(C)N3c3c(C)cccc3C)cc(-c3ccccn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C53H63N5O/c1-32(2)47(33(3)4)53(14)52(12,13)58(48-35(6)19-18-20-36(48)7)50(56-53)39-26-38(45-21-16-17-24-55-45)27-42(28-39)59-43-30-40(51(9,10)11)29-41(31-43)57-46-23-22-34(5)25-44(46)37(8)49(57)54-15/h16-33,47H,15H2,1-14H3/t53-/m1/s1
InChIKeyZLSSAZZHCLEHQM-IONAWPRUSA-N
MW786.12 g/mol
LogP14.08
Rot. Bonds10

About N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine

N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine (PubChem CID 170932734) has the molecular formula C53H63N5O and a molecular weight of 786.12 g/mol. Its IUPAC name is N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine.

Molecular Properties

Compound NameN-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine
PubChem CID170932734
Molecular FormulaC53H63N5O
Molecular Weight786.12 g/mol
Exact Mass785.50
IUPAC NameN-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine
SMILESC=Nc1c(C)c2cc(C)ccc2n1-c1cc(Oc2cc(C3=N[C@](C)(C(C(C)C)C(C)C)C(C)(C)N3c3c(C)cccc3C)cc(-c3ccccn3)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C53H63N5O/c1-32(2)47(33(3)4)53(14)52(12,13)58(48-35(6)19-18-20-36(48)7)50(56-53)39-26-38(45-21-16-17-24-55-45)27-42(28-39)59-43-30-40(51(9,10)11)29-41(31-43)57-46-23-22-34(5)25-44(46)37(8)49(57)54-15/h16-33,47H,15H2,1-14H3/t53-/m1/s1
InChIKeyZLSSAZZHCLEHQM-IONAWPRUSA-N
XLogP14.08
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500786.12
LogP ≤ 514.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine with MolForge

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Related Compounds

7-tert-butyl-10-[3-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-phenylphenoxy]-5-methylphenyl]-5,5-dimethylbenzo[b][1,8]naphthyridine
CID 170932799
(4R)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-4-propan-2-yl-4,5-dihydro-1,3-oxazole
CID 170933904
(3aS,9aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-6,7-dimethyl-3a,4,9,9a-tetrahydrobenzo[f][1,3]benzoxazole
CID 170935565
(3aR,6aS)-2-[3-[3-tert-butyl-5-(6-methylpyrido[2,3-b]indol-9-yl)phenoxy]-5-phenylphenyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]oxazole
CID 170935023
2-[3-[(3aR,8bS)-1-[2,6-di(propan-2-yl)phenyl]-3a,6,7,8b-tetramethyl-4H-indeno[1,2-d]imidazol-2-yl]-5-tert-butylphenoxy]-6-tert-butyl-9-(4-tert-butyl-2-pyridinyl)carbazole
CID 170932238
9-[3-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylbenzene-2-id-1-yl]oxy-5-methylbenzene-2-id-1-yl]-6-methylpyrido[2,3-b]indole;platinum(2+)
CID 170933264
(3aS,11bR)-2-[3-[10-(4-tert-butyl-2-pyridinyl)-9,9-dimethylacridin-3-yl]oxy-5-pyridin-2-ylphenyl]-5,7,8-trimethyl-3-(2,4,6-trimethylphenyl)-3a,11b-dihydrophenanthro[9,10-d]imidazole
CID 170933498
(1S,9R)-11-[3-tert-butyl-5-[2-(4-tert-butyl-2-pyridinyl)-3,6-dimethylcarbazol-9-yl]phenyl]-4,5,9,14,19-pentamethyl-10,12-diazapentacyclo[10.8.0.01,9.02,7.013,18]icosa-2(7),3,5,10,13,15,17-heptaene
CID 170933519
6-tert-butyl-9-[3-[3-tert-butyl-5-[(4R)-4-tert-butyl-1-cyclohexyl-4,5,5-trimethylimidazol-2-yl]phenoxy]-5-methylphenyl]pyrido[2,3-b]indole
CID 170932781
2-(3-tert-butyl-5-pyridin-2-ylphenoxy)-9-[4-(2-phenylpropan-2-yl)-2-pyridinyl]carbazole
CID 158919031
17-[3-[(4R)-4-benzhydryl-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-methylphenoxy]-13,13,16-trimethyl-1,3-diazapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 170932888
7-[3-tert-butyl-5-[2-(2,6-dimethylphenyl)-5-methyl-1,2,4-triazol-3-yl]phenoxy]-9-pyridin-2-ylcarbazole-3-carbonitrile
CID 155636000

Frequently Asked Questions

What is the IUPAC name of N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine?
The IUPAC name of N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine (CID 170932734) is N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine.
What is the SMILES notation for N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine?
The canonical SMILES for N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine is C=Nc1c(C)c2cc(C)ccc2n1-c1cc(Oc2cc(C3=N[C@](C)(C(C(C)C)C(C)C)C(C)(C)N3c3c(C)cccc3C)cc(-c3ccccn3)c2)cc(C(C)(C)C)c1.
What is the InChIKey of N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine?
The InChIKey is ZLSSAZZHCLEHQM-IONAWPRUSA-N. The full InChI is InChI=1S/C53H63N5O/c1-32(2)47(33(3)4)53(14)52(12,13)58(48-35(6)19-18-20-36(48)7)50(56-53)39-26-38(45-21-16-17-24-55-45)27-42(28-39)59-43-30-40(51(9,10)11)29-41(31-43)57-46-23-22-34(5)25-44(46)37(8)49(57)54-15/h16-33,47H,15H2,1-14H3/t53-/m1/s1.
What are the key properties of N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine?
N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine has a molecular weight of 786.12 g/mol, XLogP of 14.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3-tert-butyl-5-[3-[(4R)-4-(2,4-dimethylpentan-3-yl)-1-(2,6-dimethylphenyl)-4,5,5-trimethylimidazol-2-yl]-5-pyridin-2-ylphenoxy]phenyl]-3,5-dimethylindol-2-yl]methanimine is sourced from PubChem (CID 170932734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).