2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate

C76H66N2O4S — CID 89402883

IUPAC2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate
SMILESCOCCOC(=O)CCc1ccc(N(c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(N(c6ccc(CCC(C)=O)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)ccc34)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C76H66N2O4S/c1-49(79)15-16-50-17-28-56(29-18-50)77(60-36-40-64-62-11-7-9-13-68(62)75(2,3)70(64)47-60)58-32-22-52(23-33-58)54-26-38-66-67-39-27-55(46-73(67)83-72(66)45-54)53-24-34-59(35-25-53)78(57-30-19-51(20-31-57)21-42-74(80)82-44-43-81-6)61-37-41-65-63-12-8-10-14-69(63)76(4,5)71(65)48-61/h7-14,17-20,22-41,45-48H,15-16,21,42-44H2,1-6H3
InChIKeyCNBNAOCKKQBYME-UHFFFAOYSA-N
MW1103.44 g/mol
LogP19.58
Rot. Bonds17

About 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate

2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate (PubChem CID 89402883) has the molecular formula C76H66N2O4S and a molecular weight of 1103.44 g/mol. Its IUPAC name is 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate
PubChem CID89402883
Molecular FormulaC76H66N2O4S
Molecular Weight1103.44 g/mol
Exact Mass1102.47
IUPAC Name2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate
SMILESCOCCOC(=O)CCc1ccc(N(c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(N(c6ccc(CCC(C)=O)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)ccc34)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1
InChIInChI=1S/C76H66N2O4S/c1-49(79)15-16-50-17-28-56(29-18-50)77(60-36-40-64-62-11-7-9-13-68(62)75(2,3)70(64)47-60)58-32-22-52(23-33-58)54-26-38-66-67-39-27-55(46-73(67)83-72(66)45-54)53-24-34-59(35-25-53)78(57-30-19-51(20-31-57)21-42-74(80)82-44-43-81-6)61-37-41-65-63-12-8-10-14-69(63)76(4,5)71(65)48-61/h7-14,17-20,22-41,45-48H,15-16,21,42-44H2,1-6H3
InChIKeyCNBNAOCKKQBYME-UHFFFAOYSA-N
XLogP19.58
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms83
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001103.44
LogP ≤ 519.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate with MolForge

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Related Compounds

methyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-methoxy-3-oxopropyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate
CID 89404009
2-methoxyethyl 3-[4-(N-[4-[4-(N-[4-(3-oxobutyl)phenyl]anilino)phenyl]phenyl]anilino)phenyl]propanoate
CID 59982740
methyl 3-[4-[4-(9,9-dimethylfluoren-2-yl)-N-[7-[5-[5-[7-[N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(3-methoxy-3-oxopropyl)anilino]-9,9-dimethylfluoren-2-yl]-4-phenylthiophen-2-yl]-3-phenylthiophen-2-yl]-9,9-dimethylfluoren-2-yl]anilino]phenyl]propanoate
CID 59167112
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(9,9-dimethylfluoren-3-yl)phenyl]-9,9-dimethylfluoren-2-amine
CID 168839548
2-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(2-hydroxyethyl)anilino]phenyl]anilino]phenyl]ethanol
CID 59863805
N-[4-[7-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-yl]phenyl]-9,9-dimethyl-N-(2-phenylphenyl)fluoren-2-amine
CID 164724672
methyl 3-[4-[(9,9-dimethylfluoren-2-yl)-[7-(N-(9,9-dimethylfluoren-2-yl)-4-propylanilino)-5,5-dioxodibenzothiophen-3-yl]amino]phenyl]propanoate
CID 89411255
N-(4-dibenzothiophen-3-ylphenyl)-9,9-dimethyl-N-(4-phenanthren-9-ylphenyl)fluoren-2-amine
CID 134464879
N-(9,9-dimethylfluoren-2-yl)-N-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]dibenzothiophen-3-amine
CID 142480678
6-[4-(N-(9,9-dimethylfluoren-2-yl)-4-phenylanilino)phenyl]hexylphosphonic acid
CID 164745628
N-[4-(3-dibenzothiophen-2-ylphenyl)phenyl]-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 121323471
17-dibenzothiophen-3-yl-N-(9,9-dimethylfluoren-2-yl)-N-(4-phenylphenyl)-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 171050121

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate?
The IUPAC name of 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate (CID 89402883) is 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate.
What is the SMILES notation for 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate?
The canonical SMILES for 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate is COCCOC(=O)CCc1ccc(N(c2ccc(-c3ccc4c(c3)sc3cc(-c5ccc(N(c6ccc(CCC(C)=O)cc6)c6ccc7c(c6)C(C)(C)c6ccccc6-7)cc5)ccc34)cc2)c2ccc3c(c2)C(C)(C)c2ccccc2-3)cc1.
What is the InChIKey of 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate?
The InChIKey is CNBNAOCKKQBYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H66N2O4S/c1-49(79)15-16-50-17-28-56(29-18-50)77(60-36-40-64-62-11-7-9-13-68(62)75(2,3)70(64)47-60)58-32-22-52(23-33-58)54-26-38-66-67-39-27-55(46-73(67)83-72(66)45-54)53-24-34-59(35-25-53)78(57-30-19-51(20-31-57)21-42-74(80)82-44-43-81-6)61-37-41-65-63-12-8-10-14-69(63)76(4,5)71(65)48-61/h7-14,17-20,22-41,45-48H,15-16,21,42-44H2,1-6H3.
What are the key properties of 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate?
2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate has a molecular weight of 1103.44 g/mol, XLogP of 19.58, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[4-[N-(9,9-dimethylfluoren-2-yl)-4-[7-[4-[N-(9,9-dimethylfluoren-2-yl)-4-(3-oxobutyl)anilino]phenyl]dibenzothiophen-3-yl]anilino]phenyl]propanoate is sourced from PubChem (CID 89402883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).