5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione

C75H42F6N4O4 — CID 102443163

IUPAC5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(N(c5ccccc5)c5ccc6ccc7cccc8ccc5c6c78)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C75H42F6N4O4/c76-74(77,78)73(75(79,80)81,49-25-37-57-61(41-49)71(88)84(69(57)86)55-31-27-53(28-32-55)82(51-13-3-1-4-14-51)63-39-23-47-19-17-43-9-7-11-45-21-35-59(63)67(47)65(43)45)50-26-38-58-62(42-50)72(89)85(70(58)87)56-33-29-54(30-34-56)83(52-15-5-2-6-16-52)64-40-24-48-20-18-44-10-8-12-46-22-36-60(64)68(48)66(44)46/h1-42H
InChIKeyQDSBLAMCSDVBEB-UHFFFAOYSA-N
MW1177.17 g/mol
LogP19.43
Rot. Bonds10

About 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione

5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione (PubChem CID 102443163) has the molecular formula C75H42F6N4O4 and a molecular weight of 1177.17 g/mol. Its IUPAC name is 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione
PubChem CID102443163
Molecular FormulaC75H42F6N4O4
Molecular Weight1177.17 g/mol
Exact Mass1176.31
IUPAC Name5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione
SMILESO=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(N(c5ccccc5)c5ccc6ccc7cccc8ccc5c6c78)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1
InChIInChI=1S/C75H42F6N4O4/c76-74(77,78)73(75(79,80)81,49-25-37-57-61(41-49)71(88)84(69(57)86)55-31-27-53(28-32-55)82(51-13-3-1-4-14-51)63-39-23-47-19-17-43-9-7-11-45-21-35-59(63)67(47)65(43)45)50-26-38-58-62(42-50)72(89)85(70(58)87)56-33-29-54(30-34-56)83(52-15-5-2-6-16-52)64-40-24-48-20-18-44-10-8-12-46-22-36-60(64)68(48)66(44)46/h1-42H
InChIKeyQDSBLAMCSDVBEB-UHFFFAOYSA-N
XLogP19.43
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms89
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001177.17
LogP ≤ 519.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[1-[2-(1,3-Dioxoisoindol-2-yl)-9,10-dioxo-anthracen-1-yl]-9,10-dioxo-anthracen-2-yl]isoindole-1,3-dione
CID 271598
2-Naphthalen-1-yl-5-(2-naphthalen-1-yl-1,3-dioxoisoindole-5-carbonyl)isoindole-1,3-dione
CID 2831544
5,5'-carbonylbis[2-(2-biphenylyl)-1H-isoindole-1,3(2H)-dione]
CID 2832552
2-(3-Ethynylphenyl)-5-[4-[[4-[2-(3-ethynylphenyl)-1,3-dioxo-4,6,7-triphenyl-isoindolin-5-yl]phenyl]methyl]phenyl]-4,6,7-triphenyl-isoindoline-1,3-dione
CID 16129766
5,5'-(Hexafluoroisopropylidene)bis(2-phenylisoindoline-1,3-dione)
CID 2179822
2,2'-[(1,1,1,3,3,3-hexafluoro-2,2-propanediyl)di-4,1-phenylene]bis(1H-isoindole-1,3(2H)-dione)
CID 2179823
4,5-Bis(4-fluorophenyl)-1-phenylbenzo[cd]indol-2(1H)-one
CID 77461528
5-[1,1,1,3,3,3-hexafluoro-2-[2-[4-(N-naphthalen-1-ylanilino)phenyl]-1,3-dioxoisoindol-5-yl]propan-2-yl]-2-[4-(N-naphthalen-1-ylanilino)phenyl]isoindole-1,3-dione
CID 102443165
5-Naphthalen-2-yl-2-[4-(trifluoromethyl)phenyl]isoindole-1,3-dione
CID 139094581
1-(4-Fluoro-5,6,7,8-tetraphenylnaphthalen-1-yl)-3,3-dimethylindol-2-one
CID 146162588
1'-[5,6,7,8-Tetrakis(4-fluorophenyl)naphthalen-1-yl]spiro[cyclopropane-1,3'-indole]-2'-one
CID 146162694
1,6-Bis(2-tert-butylphenyl)-1H-indolo[5,4,3-def]isoquinoline-2,5,7(6H)-trione
CID 392636

Frequently Asked Questions

What is the IUPAC name of 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione?
The IUPAC name of 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione (CID 102443163) is 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione?
The canonical SMILES for 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione is O=C1c2ccc(C(c3ccc4c(c3)C(=O)N(c3ccc(N(c5ccccc5)c5ccc6ccc7cccc8ccc5c6c78)cc3)C4=O)(C(F)(F)F)C(F)(F)F)cc2C(=O)N1c1ccc(N(c2ccccc2)c2ccc3ccc4cccc5ccc2c3c45)cc1.
What is the InChIKey of 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione?
The InChIKey is QDSBLAMCSDVBEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H42F6N4O4/c76-74(77,78)73(75(79,80)81,49-25-37-57-61(41-49)71(88)84(69(57)86)55-31-27-53(28-32-55)82(51-13-3-1-4-14-51)63-39-23-47-19-17-43-9-7-11-45-21-35-59(63)67(47)65(43)45)50-26-38-58-62(42-50)72(89)85(70(58)87)56-33-29-54(30-34-56)83(52-15-5-2-6-16-52)64-40-24-48-20-18-44-10-8-12-46-22-36-60(64)68(48)66(44)46/h1-42H.
What are the key properties of 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione?
5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione has a molecular weight of 1177.17 g/mol, XLogP of 19.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[1,3-dioxo-2-[4-(N-pyren-1-ylanilino)phenyl]isoindol-5-yl]-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-[4-(N-pyren-1-ylanilino)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 102443163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).