trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate

C52H48N2O3 — CID 139607722

IUPACtrityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3c(C)cccc3C)cc1C2c1ccccc1C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H48N2O3/c1-6-54(7-2)41-30-31-44-48(33-41)56-47-32-37(5)46(53-50-35(3)20-19-21-36(50)4)34-45(47)49(44)42-28-17-18-29-43(42)51(55)57-52(38-22-11-8-12-23-38,39-24-13-9-14-25-39)40-26-15-10-16-27-40/h8-34,49,53H,6-7H2,1-5H3
InChIKeyJUMUMXTZFLXDPD-UHFFFAOYSA-N
MW748.97 g/mol
LogP12.64
Rot. Bonds11

About trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate

trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate (PubChem CID 139607722) has the molecular formula C52H48N2O3 and a molecular weight of 748.97 g/mol. Its IUPAC name is trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate.

Molecular Properties

Compound Nametrityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate
PubChem CID139607722
Molecular FormulaC52H48N2O3
Molecular Weight748.97 g/mol
Exact Mass748.37
IUPAC Nametrityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate
SMILESCCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3c(C)cccc3C)cc1C2c1ccccc1C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C52H48N2O3/c1-6-54(7-2)41-30-31-44-48(33-41)56-47-32-37(5)46(53-50-35(3)20-19-21-36(50)4)34-45(47)49(44)42-28-17-18-29-43(42)51(55)57-52(38-22-11-8-12-23-38,39-24-13-9-14-25-39)40-26-15-10-16-27-40/h8-34,49,53H,6-7H2,1-5H3
InChIKeyJUMUMXTZFLXDPD-UHFFFAOYSA-N
XLogP12.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.97
LogP ≤ 512.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate with MolForge

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Related Compounds

methyl 2-[6-(dibutylamino)-3-methyl-2-pyrrolidin-1-yl-9H-xanthen-9-yl]benzoate
CID 19795474
ethyl 2-[2-chloro-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]benzoate
CID 18506617
methyl 2-[6-(diethylamino)-2-[N-ethyl-3-(2,2,2-trifluoroethyl)anilino]-9H-xanthen-9-yl]benzoate
CID 57187676
[3,6-bis(diethylamino)-9H-xanthen-9-yl]-(2-methylphenyl)methanone
CID 70402921
[2-[2-anilino-6-(dibutylamino)-3-methyl-9H-xanthen-9-yl]phenyl]methanol
CID 139615996
methyl 2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoate
CID 15100211
2-[3,6-bis(methylamino)-9H-xanthen-9-yl]benzoic acid
CID 90993350
2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]benzoic acid;2-[3,6-bis(diethylamino)-9H-xanthen-9-yl]-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 160769096
[9-(2-carboxyphenyl)-6-(diethylamino)-4,9-dihydroxanthen-3-ylidene]-diethylazanium chloride
CID 90356959
methyl 2-(9H-xanthen-9-yl)benzoate
CID 19816670
ethyl 4-(4-chlorophenyl)-7-(diethylamino)-2-formamido-4H-chromene-3-carboxylate
CID 53237425
methyl 2-[[4-(diethylamino)-2-methylphenyl]carbamoyl]benzoate
CID 108785560

Frequently Asked Questions

What is the IUPAC name of trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate?
The IUPAC name of trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate (CID 139607722) is trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate.
What is the SMILES notation for trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate?
The canonical SMILES for trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate is CCN(CC)c1ccc2c(c1)Oc1cc(C)c(Nc3c(C)cccc3C)cc1C2c1ccccc1C(=O)OC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate?
The InChIKey is JUMUMXTZFLXDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48N2O3/c1-6-54(7-2)41-30-31-44-48(33-41)56-47-32-37(5)46(53-50-35(3)20-19-21-36(50)4)34-45(47)49(44)42-28-17-18-29-43(42)51(55)57-52(38-22-11-8-12-23-38,39-24-13-9-14-25-39)40-26-15-10-16-27-40/h8-34,49,53H,6-7H2,1-5H3.
What are the key properties of trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate?
trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate has a molecular weight of 748.97 g/mol, XLogP of 12.64, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for trityl 2-[6-(diethylamino)-2-(2,6-dimethylanilino)-3-methyl-9H-xanthen-9-yl]benzoate is sourced from PubChem (CID 139607722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).