2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione

C63H51F3N10O10 — CID 174243339

IUPAC2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione
SMILESCCN(CCOc1ccc(C(C)(c2ccc(OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(N3C(=O)c4ccccc4C3=O)c2)C(F)(F)F)cc1N1C(=O)c2ccccc2C1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C63H51F3N10O10/c1-4-71(46-24-16-42(17-25-46)67-69-44-20-28-48(29-21-44)75(81)82)34-36-85-56-32-14-40(38-54(56)73-58(77)50-10-6-7-11-51(50)59(73)78)62(3,63(64,65)66)41-15-33-57(55(39-41)74-60(79)52-12-8-9-13-53(52)61(74)80)86-37-35-72(5-2)47-26-18-43(19-27-47)68-70-45-22-30-49(31-23-45)76(83)84/h6-33,38-39H,4-5,34-37H2,1-3H3/b69-67+,70-68+
InChIKeyAYEZHKLVHGBQFO-CFNSWOJGSA-N
MW1165.15 g/mol
LogP14.61
Rot. Bonds22

About 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione

2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione (PubChem CID 174243339) has the molecular formula C63H51F3N10O10 and a molecular weight of 1165.15 g/mol. Its IUPAC name is 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione
PubChem CID174243339
Molecular FormulaC63H51F3N10O10
Molecular Weight1165.15 g/mol
Exact Mass1164.37
IUPAC Name2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione
SMILESCCN(CCOc1ccc(C(C)(c2ccc(OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(N3C(=O)c4ccccc4C3=O)c2)C(F)(F)F)cc1N1C(=O)c2ccccc2C1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C63H51F3N10O10/c1-4-71(46-24-16-42(17-25-46)67-69-44-20-28-48(29-21-44)75(81)82)34-36-85-56-32-14-40(38-54(56)73-58(77)50-10-6-7-11-51(50)59(73)78)62(3,63(64,65)66)41-15-33-57(55(39-41)74-60(79)52-12-8-9-13-53(52)61(74)80)86-37-35-72(5-2)47-26-18-43(19-27-47)68-70-45-22-30-49(31-23-45)76(83)84/h6-33,38-39H,4-5,34-37H2,1-3H3/b69-67+,70-68+
InChIKeyAYEZHKLVHGBQFO-CFNSWOJGSA-N
XLogP14.61
TPSA235.42 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds22
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.15
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione (CID 174243339) is 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione is CCN(CCOc1ccc(C(C)(c2ccc(OCCN(CC)c3ccc(/N=N/c4ccc([N+](=O)[O-])cc4)cc3)c(N3C(=O)c4ccccc4C3=O)c2)C(F)(F)F)cc1N1C(=O)c2ccccc2C1=O)c1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione?
The InChIKey is AYEZHKLVHGBQFO-CFNSWOJGSA-N. The full InChI is InChI=1S/C63H51F3N10O10/c1-4-71(46-24-16-42(17-25-46)67-69-44-20-28-48(29-21-44)75(81)82)34-36-85-56-32-14-40(38-54(56)73-58(77)50-10-6-7-11-51(50)59(73)78)62(3,63(64,65)66)41-15-33-57(55(39-41)74-60(79)52-12-8-9-13-53(52)61(74)80)86-37-35-72(5-2)47-26-18-43(19-27-47)68-70-45-22-30-49(31-23-45)76(83)84/h6-33,38-39H,4-5,34-37H2,1-3H3/b69-67+,70-68+.
What are the key properties of 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione?
2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione has a molecular weight of 1165.15 g/mol, XLogP of 14.61, 22 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[2-[3-(1,3-dioxoisoindol-2-yl)-4-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]-1,1,1-trifluoropropan-2-yl]-2-[2-[N-ethyl-4-[(4-nitrophenyl)diazenyl]anilino]ethoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 174243339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).