2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione

C78H78N4O6S3 — CID 122228884

IUPAC2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(-c7ccc8c(c7)C(=O)N(CCCCCCCC)C8=O)s6)cc5)c5ccc(-c6ccc(-c7ccc8c(c7)C(=O)N(CCCCCCCC)C8=O)s6)cc5)cc4)s3)cc2C1=O
InChIInChI=1S/C78H78N4O6S3/c1-4-7-10-13-16-19-46-79-73(83)61-37-28-55(49-64(61)76(79)86)70-43-40-67(89-70)52-22-31-58(32-23-52)82(59-33-24-53(25-34-59)68-41-44-71(90-68)56-29-38-62-65(50-56)77(87)80(74(62)84)47-20-17-14-11-8-5-2)60-35-26-54(27-36-60)69-42-45-72(91-69)57-30-39-63-66(51-57)78(88)81(75(63)85)48-21-18-15-12-9-6-3/h22-45,49-51H,4-21,46-48H2,1-3H3
InChIKeyYZFVQGLIWLPRJN-UHFFFAOYSA-N
MW1263.70 g/mol
LogP21.21
Rot. Bonds30

About 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione

2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione (PubChem CID 122228884) has the molecular formula C78H78N4O6S3 and a molecular weight of 1263.70 g/mol. Its IUPAC name is 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione
PubChem CID122228884
Molecular FormulaC78H78N4O6S3
Molecular Weight1263.70 g/mol
Exact Mass1262.51
IUPAC Name2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(-c7ccc8c(c7)C(=O)N(CCCCCCCC)C8=O)s6)cc5)c5ccc(-c6ccc(-c7ccc8c(c7)C(=O)N(CCCCCCCC)C8=O)s6)cc5)cc4)s3)cc2C1=O
InChIInChI=1S/C78H78N4O6S3/c1-4-7-10-13-16-19-46-79-73(83)61-37-28-55(49-64(61)76(79)86)70-43-40-67(89-70)52-22-31-58(32-23-52)82(59-33-24-53(25-34-59)68-41-44-71(90-68)56-29-38-62-65(50-56)77(87)80(74(62)84)47-20-17-14-11-8-5-2)60-35-26-54(27-36-60)69-42-45-72(91-69)57-30-39-63-66(51-57)78(88)81(75(63)85)48-21-18-15-12-9-6-3/h22-45,49-51H,4-21,46-48H2,1-3H3
InChIKeyYZFVQGLIWLPRJN-UHFFFAOYSA-N
XLogP21.21
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds30
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001263.70
LogP ≤ 521.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
5-amino-2-dodecylisoindole-1,3-dione
CID 100925036
5-amino-2-decylisoindole-1,3-dione
CID 132514130
5-fluoro-2-nonylisoindole-1,3-dione
CID 3089281
2-dodecyl-5-fluoroisoindole-1,3-dione
CID 3089285
2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile
CID 101466482
7,18-dihexyl-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 12662880
7,22-dihexyl-7,22-diazadecacyclo[14.14.2.22,5.217,20.03,12.04,9.013,31.018,27.019,24.028,32]hexatriaconta-1(31),2,4,9,11,13,15,17(34),18(27),19(24),20(33),25,28(32),29,35-pentadecaene-6,8,21,23-tetrone
CID 101144513
11,30-dihexyl-11,30-diazatridecacyclo[22.14.2.22,5.26,9.225,28.03,20.04,17.07,16.08,13.021,39.026,35.027,32.036,40]hexatetraconta-1(39),2,4,6,8,13,15,17,19,21,23,25(42),26(35),27(32),28(41),33,36(40),37,43,45-icosaene-10,12,29,31-tetrone
CID 101445919
2-octadecyl-5-[2-[[5-(2-octadecyl-1,3-dioxoisoindole-5-carbonyl)-1,3-dioxoisoindol-2-yl]methyl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 59475379
5-nitro-2-nonylisoindole-1,3-dione
CID 3089282

Frequently Asked Questions

What is the IUPAC name of 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione (CID 122228884) is 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione is CCCCCCCCN1C(=O)c2ccc(-c3ccc(-c4ccc(N(c5ccc(-c6ccc(-c7ccc8c(c7)C(=O)N(CCCCCCCC)C8=O)s6)cc5)c5ccc(-c6ccc(-c7ccc8c(c7)C(=O)N(CCCCCCCC)C8=O)s6)cc5)cc4)s3)cc2C1=O.
What is the InChIKey of 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione?
The InChIKey is YZFVQGLIWLPRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H78N4O6S3/c1-4-7-10-13-16-19-46-79-73(83)61-37-28-55(49-64(61)76(79)86)70-43-40-67(89-70)52-22-31-58(32-23-52)82(59-33-24-53(25-34-59)68-41-44-71(90-68)56-29-38-62-65(50-56)77(87)80(74(62)84)47-20-17-14-11-8-5-2)60-35-26-54(27-36-60)69-42-45-72(91-69)57-30-39-63-66(51-57)78(88)81(75(63)85)48-21-18-15-12-9-6-3/h22-45,49-51H,4-21,46-48H2,1-3H3.
What are the key properties of 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione?
2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione has a molecular weight of 1263.70 g/mol, XLogP of 21.21, 30 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-5-[5-[4-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]-N-[4-[5-(2-octyl-1,3-dioxoisoindol-5-yl)thiophen-2-yl]phenyl]anilino]phenyl]thiophen-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 122228884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).