3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline

C75H98F2N2O6 — CID 126672210

IUPAC3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline
SMILESCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(N)c2OC2CCCCO2)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1OC1CCCCO1
InChIInChI=1S/C75H98F2N2O6/c1-46-34-52(76)42-58(56-36-50(74(15,16)44-70(3,4)5)38-60(78)68(56)84-64-24-19-21-30-80-64)66(46)82-32-23-33-83-67-47(2)35-53(77)43-59(67)57-37-51(75(17,18)45-71(6,7)8)41-63(69(57)85-65-25-20-22-31-81-65)79-61-39-48(72(9,10)11)26-28-54(61)55-29-27-49(40-62(55)79)73(12,13)14/h26-29,34-43,64-65H,19-25,30-33,44-45,78H2,1-18H3
InChIKeyJVCPLMLMPDJBOA-UHFFFAOYSA-N
MW1161.61 g/mol
LogP20.28
Rot. Bonds17

About 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline

3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline (PubChem CID 126672210) has the molecular formula C75H98F2N2O6 and a molecular weight of 1161.61 g/mol. Its IUPAC name is 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline.

Molecular Properties

Compound Name3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline
PubChem CID126672210
Molecular FormulaC75H98F2N2O6
Molecular Weight1161.61 g/mol
Exact Mass1160.74
IUPAC Name3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline
SMILESCc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(N)c2OC2CCCCO2)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1OC1CCCCO1
InChIInChI=1S/C75H98F2N2O6/c1-46-34-52(76)42-58(56-36-50(74(15,16)44-70(3,4)5)38-60(78)68(56)84-64-24-19-21-30-80-64)66(46)82-32-23-33-83-67-47(2)35-53(77)43-59(67)57-37-51(75(17,18)45-71(6,7)8)41-63(69(57)85-65-25-20-22-31-81-65)79-61-39-48(72(9,10)11)26-28-54(61)55-29-27-49(40-62(55)79)73(12,13)14/h26-29,34-43,64-65H,19-25,30-33,44-45,78H2,1-18H3
InChIKeyJVCPLMLMPDJBOA-UHFFFAOYSA-N
XLogP20.28
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001161.61
LogP ≤ 520.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline?
The IUPAC name of 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline (CID 126672210) is 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline.
What is the SMILES notation for 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline?
The canonical SMILES for 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline is Cc1cc(F)cc(-c2cc(C(C)(C)CC(C)(C)C)cc(N)c2OC2CCCCO2)c1OCCCOc1c(C)cc(F)cc1-c1cc(C(C)(C)CC(C)(C)C)cc(-n2c3cc(C(C)(C)C)ccc3c3ccc(C(C)(C)C)cc32)c1OC1CCCCO1.
What is the InChIKey of 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline?
The InChIKey is JVCPLMLMPDJBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H98F2N2O6/c1-46-34-52(76)42-58(56-36-50(74(15,16)44-70(3,4)5)38-60(78)68(56)84-64-24-19-21-30-80-64)66(46)82-32-23-33-83-67-47(2)35-53(77)43-59(67)57-37-51(75(17,18)45-71(6,7)8)41-63(69(57)85-65-25-20-22-31-81-65)79-61-39-48(72(9,10)11)26-28-54(61)55-29-27-49(40-62(55)79)73(12,13)14/h26-29,34-43,64-65H,19-25,30-33,44-45,78H2,1-18H3.
What are the key properties of 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline?
3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline has a molecular weight of 1161.61 g/mol, XLogP of 20.28, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-[3-(2,7-ditert-butylcarbazol-9-yl)-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluoro-6-methylphenoxy]propoxy]-5-fluoro-3-methylphenyl]-2-(oxan-2-yloxy)-5-(2,4,4-trimethylpentan-2-yl)aniline is sourced from PubChem (CID 126672210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).