methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate

C50H58N2O3 — CID 122683304

IUPACmethyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate
SMILESCCCCc1cccc(CCCC)c1/N=c1\ccc2c(-c3cc(C)ccc3C(=O)OC)c3ccc(Nc4c(CCCC)cccc4CCCC)cc3oc-2c1
InChIInChI=1S/C50H58N2O3/c1-7-11-17-35-21-15-22-36(18-12-8-2)48(35)51-39-26-29-42-45(32-39)55-46-33-40(52-49-37(19-13-9-3)23-16-24-38(49)20-14-10-4)27-30-43(46)47(42)44-31-34(5)25-28-41(44)50(53)54-6/h15-16,21-33,51H,7-14,17-20H2,1-6H3/b52-40+
InChIKeyYAOXWJJKJGJVEE-XPZUOBEZSA-N
MW735.02 g/mol
LogP13.65
Rot. Bonds17

About methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate

methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate (PubChem CID 122683304) has the molecular formula C50H58N2O3 and a molecular weight of 735.02 g/mol. Its IUPAC name is methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate
PubChem CID122683304
Molecular FormulaC50H58N2O3
Molecular Weight735.02 g/mol
Exact Mass734.44
IUPAC Namemethyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate
SMILESCCCCc1cccc(CCCC)c1/N=c1\ccc2c(-c3cc(C)ccc3C(=O)OC)c3ccc(Nc4c(CCCC)cccc4CCCC)cc3oc-2c1
InChIInChI=1S/C50H58N2O3/c1-7-11-17-35-21-15-22-36(18-12-8-2)48(35)51-39-26-29-42-45(32-39)55-46-33-40(52-49-37(19-13-9-3)23-16-24-38(49)20-14-10-4)27-30-43(46)47(42)44-31-34(5)25-28-41(44)50(53)54-6/h15-16,21-33,51H,7-14,17-20H2,1-6H3/b52-40+
InChIKeyYAOXWJJKJGJVEE-XPZUOBEZSA-N
XLogP13.65
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.02
LogP ≤ 513.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-(2,6-dimethylanilino)-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 21301968
2-[3-[2,4,6-trimethyl-3-(2-methylpropanoylamino)anilino]-6-[2,4,6-trimethyl-3-(2-methylpropanoylamino)phenyl]iminoxanthen-9-yl]benzenesulfonate
CID 140877198
sodium 3-[[9-(2-carboxyphenyl)-6-(2,4,6-trimethylphenyl)iminoxanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonate
CID 23693576
butyl 2-[3-(ethylamino)-6-ethyliminoxanthen-9-yl]benzoate;hydrochloride
CID 68796811
3-formamido-5-[[6-(3-formamido-2,4,6-trimethyl-5-sulfophenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylbenzenesulfonic acid
CID 130193469
2-[3-(3-methoxysulfonyl-2,4,6-trimethylphenyl)imino-6-[2,4,6-trimethyl-3-(sulfomethyl)anilino]xanthen-9-yl]benzenesulfonic acid
CID 159580323
2-[[3-[[6-(3-benzamido-2,4,6-trimethylphenyl)imino-9-(2-sulfophenyl)xanthen-3-yl]amino]-2,4,6-trimethylphenyl]carbamoyl]benzoic acid
CID 58194046
[6-(2,6-dimethylanilino)-9-[2-(2-prop-2-enoyloxyethoxycarbonyl)phenyl]xanthen-3-ylidene]-(2,6-dimethylphenyl)azanium
CID 140765392
N-(2,6-dimethylphenyl)-6-(2,6-dimethylphenyl)imino-9-[(3E,5Z)-5-methylhepta-1,3,5-trien-4-yl]xanthen-3-amine
CID 144542670
2-[3-amino-6-(2,6-dimethylphenyl)iminoxanthen-9-yl]benzenesulfonic acid
CID 130206640
methyl 2-(3-ethylimino-2,6,7-trimethylxanthen-9-yl)benzoate
CID 58640833
3-[3-(ethoxycarbonylamino)-6-ethoxycarbonyliminoxanthen-9-yl]phthalic acid
CID 171382465

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate?
The IUPAC name of methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate (CID 122683304) is methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate.
What is the SMILES notation for methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate?
The canonical SMILES for methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate is CCCCc1cccc(CCCC)c1/N=c1\ccc2c(-c3cc(C)ccc3C(=O)OC)c3ccc(Nc4c(CCCC)cccc4CCCC)cc3oc-2c1.
What is the InChIKey of methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate?
The InChIKey is YAOXWJJKJGJVEE-XPZUOBEZSA-N. The full InChI is InChI=1S/C50H58N2O3/c1-7-11-17-35-21-15-22-36(18-12-8-2)48(35)51-39-26-29-42-45(32-39)55-46-33-40(52-49-37(19-13-9-3)23-16-24-38(49)20-14-10-4)27-30-43(46)47(42)44-31-34(5)25-28-41(44)50(53)54-6/h15-16,21-33,51H,7-14,17-20H2,1-6H3/b52-40+.
What are the key properties of methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate?
methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate has a molecular weight of 735.02 g/mol, XLogP of 13.65, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,6-dibutylanilino)-6-(2,6-dibutylphenyl)iminoxanthen-9-yl]-4-methylbenzoate is sourced from PubChem (CID 122683304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).