diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate

C52H60N2O4 — CID 122224258

IUPACdiethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3cc(C(=O)OCC)c(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)cc3C(=O)OCC)ccc21
InChIInChI=1S/C52H60N2O4/c1-5-9-11-13-15-21-31-53-47-25-19-17-23-39(47)43-33-37(27-29-49(43)53)41-35-46(52(56)58-8-4)42(36-45(41)51(55)57-7-3)38-28-30-50-44(34-38)40-24-18-20-26-48(40)54(50)32-22-16-14-12-10-6-2/h17-20,23-30,33-36H,5-16,21-22,31-32H2,1-4H3
InChIKeyOIHGAFSGGUDFRG-UHFFFAOYSA-N
MW777.06 g/mol
LogP14.31
Rot. Bonds20

About diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate

diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate (PubChem CID 122224258) has the molecular formula C52H60N2O4 and a molecular weight of 777.06 g/mol. Its IUPAC name is diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate
PubChem CID122224258
Molecular FormulaC52H60N2O4
Molecular Weight777.06 g/mol
Exact Mass776.46
IUPAC Namediethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate
SMILESCCCCCCCCn1c2ccccc2c2cc(-c3cc(C(=O)OCC)c(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)cc3C(=O)OCC)ccc21
InChIInChI=1S/C52H60N2O4/c1-5-9-11-13-15-21-31-53-47-25-19-17-23-39(47)43-33-37(27-29-49(43)53)41-35-46(52(56)58-8-4)42(36-45(41)51(55)57-7-3)38-28-30-50-44(34-38)40-24-18-20-26-48(40)54(50)32-22-16-14-12-10-6-2/h17-20,23-30,33-36H,5-16,21-22,31-32H2,1-4H3
InChIKeyOIHGAFSGGUDFRG-UHFFFAOYSA-N
XLogP14.31
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.06
LogP ≤ 514.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate (CID 122224258) is diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate is CCCCCCCCn1c2ccccc2c2cc(-c3cc(C(=O)OCC)c(-c4ccc5c(c4)c4ccccc4n5CCCCCCCC)cc3C(=O)OCC)ccc21.
What is the InChIKey of diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate?
The InChIKey is OIHGAFSGGUDFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60N2O4/c1-5-9-11-13-15-21-31-53-47-25-19-17-23-39(47)43-33-37(27-29-49(43)53)41-35-46(52(56)58-8-4)42(36-45(41)51(55)57-7-3)38-28-30-50-44(34-38)40-24-18-20-26-48(40)54(50)32-22-16-14-12-10-6-2/h17-20,23-30,33-36H,5-16,21-22,31-32H2,1-4H3.
What are the key properties of diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate?
diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate has a molecular weight of 777.06 g/mol, XLogP of 14.31, 20 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2,5-bis(9-octylcarbazol-3-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 122224258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).