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

C40H36N2O4 — CID 122224257

IUPACdiethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)c2ccccc2n3CC)c(C(=O)OCC)cc1-c1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C40H36N2O4/c1-5-41-35-15-11-9-13-27(35)31-21-25(17-19-37(31)41)29-23-34(40(44)46-8-4)30(24-33(29)39(43)45-7-3)26-18-20-38-32(22-26)28-14-10-12-16-36(28)42(38)6-2/h9-24H,5-8H2,1-4H3
InChIKeyATPASEYTOQATGB-UHFFFAOYSA-N
MW608.74 g/mol
LogP9.63
Rot. Bonds8

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

diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate (PubChem CID 122224257) has the molecular formula C40H36N2O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate
PubChem CID122224257
Molecular FormulaC40H36N2O4
Molecular Weight608.74 g/mol
Exact Mass608.27
IUPAC Namediethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate
SMILESCCOC(=O)c1cc(-c2ccc3c(c2)c2ccccc2n3CC)c(C(=O)OCC)cc1-c1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C40H36N2O4/c1-5-41-35-15-11-9-13-27(35)31-21-25(17-19-37(31)41)29-23-34(40(44)46-8-4)30(24-33(29)39(43)45-7-3)26-18-20-38-32(22-26)28-14-10-12-16-36(28)42(38)6-2/h9-24H,5-8H2,1-4H3
InChIKeyATPASEYTOQATGB-UHFFFAOYSA-N
XLogP9.63
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate?
The IUPAC name of diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate (CID 122224257) is diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate is CCOC(=O)c1cc(-c2ccc3c(c2)c2ccccc2n3CC)c(C(=O)OCC)cc1-c1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate?
The InChIKey is ATPASEYTOQATGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36N2O4/c1-5-41-35-15-11-9-13-27(35)31-21-25(17-19-37(31)41)29-23-34(40(44)46-8-4)30(24-33(29)39(43)45-7-3)26-18-20-38-32(22-26)28-14-10-12-16-36(28)42(38)6-2/h9-24H,5-8H2,1-4H3.
What are the key properties of diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate?
diethyl 2,5-bis(9-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate has a molecular weight of 608.74 g/mol, XLogP of 9.63, 8 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-ethylcarbazol-3-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 122224257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).