4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione

C40H33N5O10S4 — CID 54319382

IUPAC4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)c2c(Sc3ccc([N+](=O)[O-])cc3)c(Sc3ccc([N+](=O)[O-])cc3)c(Sc3ccc([N+](=O)[O-])cc3)c(Sc3ccc([N+](=O)[O-])cc3)c2C1=O
InChIInChI=1S/C40H33N5O10S4/c1-2-3-4-5-6-7-24-41-39(46)33-34(40(41)47)36(57-30-18-10-26(11-19-30)43(50)51)38(59-32-22-14-28(15-23-32)45(54)55)37(58-31-20-12-27(13-21-31)44(52)53)35(33)56-29-16-8-25(9-17-29)42(48)49/h8-23H,2-7,24H2,1H3
InChIKeySQOAJPVHIVIVGL-UHFFFAOYSA-N
MW872.00 g/mol
LogP11.88
Rot. Bonds19

About 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione

4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione (PubChem CID 54319382) has the molecular formula C40H33N5O10S4 and a molecular weight of 872.00 g/mol. Its IUPAC name is 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione.

Molecular Properties

Compound Name4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione
PubChem CID54319382
Molecular FormulaC40H33N5O10S4
Molecular Weight872.00 g/mol
Exact Mass871.11
IUPAC Name4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione
SMILESCCCCCCCCN1C(=O)c2c(Sc3ccc([N+](=O)[O-])cc3)c(Sc3ccc([N+](=O)[O-])cc3)c(Sc3ccc([N+](=O)[O-])cc3)c(Sc3ccc([N+](=O)[O-])cc3)c2C1=O
InChIInChI=1S/C40H33N5O10S4/c1-2-3-4-5-6-7-24-41-39(46)33-34(40(41)47)36(57-30-18-10-26(11-19-30)43(50)51)38(59-32-22-14-28(15-23-32)45(54)55)37(58-31-20-12-27(13-21-31)44(52)53)35(33)56-29-16-8-25(9-17-29)42(48)49/h8-23H,2-7,24H2,1H3
InChIKeySQOAJPVHIVIVGL-UHFFFAOYSA-N
XLogP11.88
TPSA209.94 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.00
LogP ≤ 511.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione?
The IUPAC name of 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione (CID 54319382) is 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione.
What is the SMILES notation for 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione?
The canonical SMILES for 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione is CCCCCCCCN1C(=O)c2c(Sc3ccc([N+](=O)[O-])cc3)c(Sc3ccc([N+](=O)[O-])cc3)c(Sc3ccc([N+](=O)[O-])cc3)c(Sc3ccc([N+](=O)[O-])cc3)c2C1=O.
What is the InChIKey of 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione?
The InChIKey is SQOAJPVHIVIVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33N5O10S4/c1-2-3-4-5-6-7-24-41-39(46)33-34(40(41)47)36(57-30-18-10-26(11-19-30)43(50)51)38(59-32-22-14-28(15-23-32)45(54)55)37(58-31-20-12-27(13-21-31)44(52)53)35(33)56-29-16-8-25(9-17-29)42(48)49/h8-23H,2-7,24H2,1H3.
What are the key properties of 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione?
4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione has a molecular weight of 872.00 g/mol, XLogP of 11.88, 19 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrakis[(4-nitrophenyl)sulfanyl]-2-octylisoindole-1,3-dione is sourced from PubChem (CID 54319382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).