2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

C48H46N2O2 — CID 155579516

IUPAC2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCc1cc(C[N+]2(Cc3cc(C)cc(C4(C)c5ccccc5-c5ccccc54)c3O)[CH-]N(C)CC2)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C48H46N2O2/c1-31-24-33(45(51)43(26-31)47(3)39-18-10-6-14-35(39)36-15-7-11-19-40(36)47)28-50(23-22-49(5)30-50)29-34-25-32(2)27-44(46(34)52)48(4)41-20-12-8-16-37(41)38-17-9-13-21-42(38)48/h6-21,24-27,30,51-52H,22-23,28-29H2,1-5H3
InChIKeyAIBZRJBTDAONQP-UHFFFAOYSA-N
MW682.91 g/mol
LogP9.97
Rot. Bonds6

About 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol

2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (PubChem CID 155579516) has the molecular formula C48H46N2O2 and a molecular weight of 682.91 g/mol. Its IUPAC name is 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.

Molecular Properties

Compound Name2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
PubChem CID155579516
Molecular FormulaC48H46N2O2
Molecular Weight682.91 g/mol
Exact Mass682.36
IUPAC Name2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
SMILESCc1cc(C[N+]2(Cc3cc(C)cc(C4(C)c5ccccc5-c5ccccc54)c3O)[CH-]N(C)CC2)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1
InChIInChI=1S/C48H46N2O2/c1-31-24-33(45(51)43(26-31)47(3)39-18-10-6-14-35(39)36-15-7-11-19-40(36)47)28-50(23-22-49(5)30-50)29-34-25-32(2)27-44(46(34)52)48(4)41-20-12-8-16-37(41)38-17-9-13-21-42(38)48/h6-21,24-27,30,51-52H,22-23,28-29H2,1-5H3
InChIKeyAIBZRJBTDAONQP-UHFFFAOYSA-N
XLogP9.97
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.91
LogP ≤ 59.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-[[2-[[2-Hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 102049652
N,N'-bis(3,5-di-tert-butyl-2-hydroxyphenylmethyl)-N,N'-dibenzylethylenediamine
CID 15906154
2-[[3-[[2-Hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]imidazolidin-1-yl]methyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 101579042
2,4-Ditert-butyl-6-[[3-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]imidazolidin-1-yl]methyl]phenol
CID 102321360
2-[[2-(Dimethylamino)ethyl-[[2-hydroxy-3,5-bis(2-phenylpropan-2-yl)phenyl]methyl]amino]methyl]-4,6-bis(2-phenylpropan-2-yl)phenol
CID 122387316
2-(Anthracen-9-yl)-1,3-bis(2-hydroxy-4-methyl-benzyl)imidazolidine
CID 129755893
2-[(Dimethylamino)methyl]-4-[9-[3-[(dimethylamino)methyl]-4-hydroxyphenyl]fluoren-9-yl]phenol
CID 16084952
2,4-Ditert-butyl-6-[[2-(dibenzylamino)ethyl-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]phenol
CID 88112078
2-(1-Adamantyl)-6-[[2-[[3-(1-adamantyl)-2-hydroxy-5-methylphenyl]methyl-benzylamino]ethyl-benzylamino]methyl]-4-methylphenol
CID 89795758
2-[[2-[[2-Hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl-methylamino]ethyl-methylamino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
CID 118147553
2-[[[2-Hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl-(2-methoxyethyl)amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
CID 122555172
2-[[2-(Dimethylamino)ethyl-[[2-hydroxy-3-(9-methylfluoren-9-yl)phenyl]methyl]amino]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol
CID 122555179

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The IUPAC name of 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol (CID 155579516) is 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol.
What is the SMILES notation for 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The canonical SMILES for 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is Cc1cc(C[N+]2(Cc3cc(C)cc(C4(C)c5ccccc5-c5ccccc54)c3O)[CH-]N(C)CC2)c(O)c(C2(C)c3ccccc3-c3ccccc32)c1.
What is the InChIKey of 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
The InChIKey is AIBZRJBTDAONQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H46N2O2/c1-31-24-33(45(51)43(26-31)47(3)39-18-10-6-14-35(39)36-15-7-11-19-40(36)47)28-50(23-22-49(5)30-50)29-34-25-32(2)27-44(46(34)52)48(4)41-20-12-8-16-37(41)38-17-9-13-21-42(38)48/h6-21,24-27,30,51-52H,22-23,28-29H2,1-5H3.
What are the key properties of 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol?
2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol has a molecular weight of 682.91 g/mol, XLogP of 9.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[2-hydroxy-5-methyl-3-(9-methylfluoren-9-yl)phenyl]methyl]-3-methylimidazolidin-1-ium-2-id-1-yl]methyl]-4-methyl-6-(9-methylfluoren-9-yl)phenol is sourced from PubChem (CID 155579516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).