2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol

C34H39N3O2 — CID 158334338

IUPAC2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CCN(C)CCN(C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c1
InChIInChI=1S/C34H39N3O2/c1-23-18-25(3)33(38)26(19-23)14-15-35(4)16-17-36(5)22-27-20-24(2)21-32(34(27)39)37-30-12-8-6-10-28(30)29-11-7-9-13-31(29)37/h6-13,18-21,38-39H,14-17,22H2,1-5H3
InChIKeyGQJXITBJGRBFSR-UHFFFAOYSA-N
MW521.71 g/mol
LogP6.73
Rot. Bonds9

About 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol

2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol (PubChem CID 158334338) has the molecular formula C34H39N3O2 and a molecular weight of 521.71 g/mol. Its IUPAC name is 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol.

Molecular Properties

Compound Name2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol
PubChem CID158334338
Molecular FormulaC34H39N3O2
Molecular Weight521.71 g/mol
Exact Mass521.30
IUPAC Name2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol
SMILESCc1cc(C)c(O)c(CCN(C)CCN(C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c1
InChIInChI=1S/C34H39N3O2/c1-23-18-25(3)33(38)26(19-23)14-15-35(4)16-17-36(5)22-27-20-24(2)21-32(34(27)39)37-30-12-8-6-10-28(30)29-11-7-9-13-31(29)37/h6-13,18-21,38-39H,14-17,22H2,1-5H3
InChIKeyGQJXITBJGRBFSR-UHFFFAOYSA-N
XLogP6.73
TPSA51.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.71
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-6-[2,6-di(propan-2-yl)phenyl]-4-methylphenol
CID 146437162
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(diethylamino)ethyl]amino]methyl]-4-methylphenol
CID 156674673
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]methyl]-4-methylphenol;dichlorotitanium
CID 156674641
2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol
CID 153470113
2-carbazol-9-yl-6-[2-[2-(dimethylamino)ethyl-[(2-hydroxy-5-methyl-3-phenylphenyl)methyl]amino]ethyl]-4-methylphenol
CID 149123304
2-carbazol-9-yl-6-[[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methylamino]methyl]-4-methylphenol
CID 160943850
2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-6-(2,6-dimethylphenyl)-4-methylphenol;methanidylbenzene;zirconium(4+)
CID 153470119
bis(2-carbazol-9-yl-6-[[2-[(3-carbazol-9-yl-5-fluoro-2-hydroxyphenyl)methyl-methylamino]ethyl-methylamino]methyl]-4-fluorophenol);hafnium;methanidylbenzene;zirconium(2+)
CID 161416298
2-bromo-6-[2-[2-[1-carbazol-9-ylethyl(methyl)amino]ethyl-methylamino]ethyl]-4-methylphenol
CID 146438434
2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methyl-6-(2-methylnaphthalen-1-yl)phenol;methanidylbenzene;zirconium(4+)
CID 153470089
1-N,2-N-bis[2-(3-carbazol-9-yl-2-methoxy-5-methylphenyl)ethyl]-1-N,2-N-dimethylbenzene-1,2-diamine
CID 139409486
bis(2-carbazol-9-yl-6-[2-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl-[2-(dimethylamino)ethyl]amino]ethyl]-4-methylphenol);bis(2-carbazol-9-yl-6-[2-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)ethyl-(pyridin-2-ylmethyl)amino]ethyl]-4-methylphenol);hafnium;methanidylbenzene;zirconium;zirconium(2+)
CID 161147895

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol?
The IUPAC name of 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol (CID 158334338) is 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol.
What is the SMILES notation for 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol?
The canonical SMILES for 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol is Cc1cc(C)c(O)c(CCN(C)CCN(C)Cc2cc(C)cc(-n3c4ccccc4c4ccccc43)c2O)c1.
What is the InChIKey of 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol?
The InChIKey is GQJXITBJGRBFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39N3O2/c1-23-18-25(3)33(38)26(19-23)14-15-35(4)16-17-36(5)22-27-20-24(2)21-32(34(27)39)37-30-12-8-6-10-28(30)29-11-7-9-13-31(29)37/h6-13,18-21,38-39H,14-17,22H2,1-5H3.
What are the key properties of 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol?
2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol has a molecular weight of 521.71 g/mol, XLogP of 6.73, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)methyl-methylamino]ethyl-methylamino]ethyl]-4,6-dimethylphenol is sourced from PubChem (CID 158334338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).