2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile

C40H42N4O4 — CID 101466482

IUPAC2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile
SMILESCCCCCCCCN1C(=O)c2ccc(-c3cc(C#N)c(-c4ccc5c(c4)C(=O)N(CCCCCCCC)C5=O)cc3C#N)cc2C1=O
InChIInChI=1S/C40H42N4O4/c1-3-5-7-9-11-13-19-43-37(45)31-17-15-27(21-35(31)39(43)47)33-23-30(26-42)34(24-29(33)25-41)28-16-18-32-36(22-28)40(48)44(38(32)46)20-14-12-10-8-6-4-2/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyYEGHBVZKECBXRW-UHFFFAOYSA-N
MW642.80 g/mol
LogP8.68
Rot. Bonds16

About 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile

2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile (PubChem CID 101466482) has the molecular formula C40H42N4O4 and a molecular weight of 642.80 g/mol. Its IUPAC name is 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile
PubChem CID101466482
Molecular FormulaC40H42N4O4
Molecular Weight642.80 g/mol
Exact Mass642.32
IUPAC Name2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile
SMILESCCCCCCCCN1C(=O)c2ccc(-c3cc(C#N)c(-c4ccc5c(c4)C(=O)N(CCCCCCCC)C5=O)cc3C#N)cc2C1=O
InChIInChI=1S/C40H42N4O4/c1-3-5-7-9-11-13-19-43-37(45)31-17-15-27(21-35(31)39(43)47)33-23-30(26-42)34(24-29(33)25-41)28-16-18-32-36(22-28)40(48)44(38(32)46)20-14-12-10-8-6-4-2/h15-18,21-24H,3-14,19-20H2,1-2H3
InChIKeyYEGHBVZKECBXRW-UHFFFAOYSA-N
XLogP8.68
TPSA122.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 58.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(1,3-dioxo-2-undecylisoindol-5-yl)phenyl]-2-undecylisoindole-1,3-dione
CID 100956240
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
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
5-[5-[5-(1,3-dioxo-2-pentylisoindol-5-yl)thiophen-2-yl]thiophen-2-yl]-2-pentylisoindole-1,3-dione
CID 132566520
22-bromo-7,18-dioctyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-11-carbonitrile
CID 87492121
4-[22-(4-cyanophenyl)-7,18-didodecyl-6,8,17,19-tetraoxo-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaen-11-yl]benzonitrile
CID 101498126
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
2-dodecyl-5-[2-[3-ethyl-15-[5-[2-(3-ethylpentadecan-3-yl)-1,3-dioxoisoindole-5-carbonyl]-1,3-dioxoisoindol-2-yl]pentadecan-3-yl]-1,3-dioxoisoindole-5-carbonyl]isoindole-1,3-dione
CID 88940995

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile?
The IUPAC name of 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile (CID 101466482) is 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile.
What is the SMILES notation for 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile?
The canonical SMILES for 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile is CCCCCCCCN1C(=O)c2ccc(-c3cc(C#N)c(-c4ccc5c(c4)C(=O)N(CCCCCCCC)C5=O)cc3C#N)cc2C1=O.
What is the InChIKey of 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile?
The InChIKey is YEGHBVZKECBXRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H42N4O4/c1-3-5-7-9-11-13-19-43-37(45)31-17-15-27(21-35(31)39(43)47)33-23-30(26-42)34(24-29(33)25-41)28-16-18-32-36(22-28)40(48)44(38(32)46)20-14-12-10-8-6-4-2/h15-18,21-24H,3-14,19-20H2,1-2H3.
What are the key properties of 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile?
2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile has a molecular weight of 642.80 g/mol, XLogP of 8.68, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-octyl-1,3-dioxoisoindol-5-yl)benzene-1,4-dicarbonitrile is sourced from PubChem (CID 101466482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).