4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene)

C100H88N4O12 — CID 163553434

IUPAC4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene)
SMILESC=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CC(C)(c1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1.CC(C)(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C45H38N2O6.C35H26N2O6.2C10H12/c1-45(2,29-7-15-33(16-8-29)52-35-19-11-31(12-20-35)46-41(48)37-25-3-4-26(23-25)38(37)42(46)49)30-9-17-34(18-10-30)53-36-21-13-32(14-22-36)47-43(50)39-27-5-6-28(24-27)40(39)44(47)51;1-35(2,23-3-11-27(12-4-23)42-29-15-7-25(8-16-29)36-31(38)19-20-32(36)39)24-5-13-28(14-6-24)43-30-17-9-26(10-18-30)37-33(40)21-22-34(37)41;2*1-3-9-5-7-10(4-2)8-6-9/h3-22,25-28,37-40H,23-24H2,1-2H3;3-22H,1-2H3;2*3,5-8H,1,4H2,2H3
InChIKeyFLAKFASEDHWHQR-UHFFFAOYSA-N
MW1537.82 g/mol
LogP20.46
Rot. Bonds20

About 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene)

4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene) (PubChem CID 163553434) has the molecular formula C100H88N4O12 and a molecular weight of 1537.82 g/mol. Its IUPAC name is 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene).

Molecular Properties

Compound Name4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene)
PubChem CID163553434
Molecular FormulaC100H88N4O12
Molecular Weight1537.82 g/mol
Exact Mass1536.64
IUPAC Name4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene)
SMILESC=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CC(C)(c1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1.CC(C)(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1
InChIInChI=1S/C45H38N2O6.C35H26N2O6.2C10H12/c1-45(2,29-7-15-33(16-8-29)52-35-19-11-31(12-20-35)46-41(48)37-25-3-4-26(23-25)38(37)42(46)49)30-9-17-34(18-10-30)53-36-21-13-32(14-22-36)47-43(50)39-27-5-6-28(24-27)40(39)44(47)51;1-35(2,23-3-11-27(12-4-23)42-29-15-7-25(8-16-29)36-31(38)19-20-32(36)39)24-5-13-28(14-6-24)43-30-17-9-26(10-18-30)37-33(40)21-22-34(37)41;2*1-3-9-5-7-10(4-2)8-6-9/h3-22,25-28,37-40H,23-24H2,1-2H3;3-22H,1-2H3;2*3,5-8H,1,4H2,2H3
InChIKeyFLAKFASEDHWHQR-UHFFFAOYSA-N
XLogP20.46
TPSA186.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.82
LogP ≤ 520.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene) with MolForge

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Related Compounds

(1R,2R,6R,7R)-4-[4-[4-[2-[4-[4-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713875
1-[4-[[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenyl]methyl]phenyl]pyrrole-2,5-dione
CID 163499593
(1R,2S,6R,7R)-4-[4-[4-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98117340
1-[4-[4-[2-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione
CID 18995304
(1R,2R,6R,7R)-4-[4-(4-methylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124717259
[4-(2-phenylpropan-2-yl)phenyl] 4-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98320500
bis(but-1-ene);4-[4-[[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]methyl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 162203371
(1R,2S,6S,7R)-4-(4-phenoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98119270
[4-(2-methylbutan-2-yl)phenyl] 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoate
CID 3909571
(1R,2S,6R,7S)-4-[4-(3,5-dimethylphenoxy)phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 7298113
(4-tert-butylphenyl)methyl 4-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 98105230
(1R,2S,6R,7R)-4-[4-[4-[4-[4-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]sulfanylphenoxy]phenyl]sulfanylphenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99651444

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene)?
The IUPAC name of 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene) (CID 163553434) is 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene).
What is the SMILES notation for 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene)?
The canonical SMILES for 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene) is C=Cc1ccc(CC)cc1.C=Cc1ccc(CC)cc1.CC(C)(c1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C4C5C=CC(C5)C4C3=O)cc2)cc1.CC(C)(c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1)c1ccc(Oc2ccc(N3C(=O)C=CC3=O)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene)?
The InChIKey is FLAKFASEDHWHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H38N2O6.C35H26N2O6.2C10H12/c1-45(2,29-7-15-33(16-8-29)52-35-19-11-31(12-20-35)46-41(48)37-25-3-4-26(23-25)38(37)42(46)49)30-9-17-34(18-10-30)53-36-21-13-32(14-22-36)47-43(50)39-27-5-6-28(24-27)40(39)44(47)51;1-35(2,23-3-11-27(12-4-23)42-29-15-7-25(8-16-29)36-31(38)19-20-32(36)39)24-5-13-28(14-6-24)43-30-17-9-26(10-18-30)37-33(40)21-22-34(37)41;2*1-3-9-5-7-10(4-2)8-6-9/h3-22,25-28,37-40H,23-24H2,1-2H3;3-22H,1-2H3;2*3,5-8H,1,4H2,2H3.
What are the key properties of 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene)?
4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene) has a molecular weight of 1537.82 g/mol, XLogP of 20.46, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-[4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione;1-[4-[4-[2-[4-[4-(2,5-dioxopyrrol-1-yl)phenoxy]phenyl]propan-2-yl]phenoxy]phenyl]pyrrole-2,5-dione;bis(1-ethenyl-4-ethylbenzene) is sourced from PubChem (CID 163553434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).