bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate

C33H28Cl2N2O4 — CID 23337481

IUPACbis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate
SMILESCC(C)(OC(=O)CC(=O)OC(C)(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C33H28Cl2N2O4/c1-32(2,18-5-9-22-24-15-20(34)7-11-26(24)36-28(22)13-18)40-30(38)17-31(39)41-33(3,4)19-6-10-23-25-16-21(35)8-12-27(25)37-29(23)14-19/h5-16,36-37H,17H2,1-4H3
InChIKeyJEQBJTBQJLBRRO-UHFFFAOYSA-N
MW587.50 g/mol
LogP8.91
Rot. Bonds6

About bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate

bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate (PubChem CID 23337481) has the molecular formula C33H28Cl2N2O4 and a molecular weight of 587.50 g/mol. Its IUPAC name is bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate.

Molecular Properties

Compound Namebis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate
PubChem CID23337481
Molecular FormulaC33H28Cl2N2O4
Molecular Weight587.50 g/mol
Exact Mass586.14
IUPAC Namebis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate
SMILESCC(C)(OC(=O)CC(=O)OC(C)(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12)c1ccc2c(c1)[nH]c1ccc(Cl)cc12
InChIInChI=1S/C33H28Cl2N2O4/c1-32(2,18-5-9-22-24-15-20(34)7-11-26(24)36-28(22)13-18)40-30(38)17-31(39)41-33(3,4)19-6-10-23-25-16-21(35)8-12-27(25)37-29(23)14-19/h5-16,36-37H,17H2,1-4H3
InChIKeyJEQBJTBQJLBRRO-UHFFFAOYSA-N
XLogP8.91
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.50
LogP ≤ 58.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate?
The IUPAC name of bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate (CID 23337481) is bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate.
What is the SMILES notation for bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate?
The canonical SMILES for bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate is CC(C)(OC(=O)CC(=O)OC(C)(C)c1ccc2c(c1)[nH]c1ccc(Cl)cc12)c1ccc2c(c1)[nH]c1ccc(Cl)cc12.
What is the InChIKey of bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate?
The InChIKey is JEQBJTBQJLBRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28Cl2N2O4/c1-32(2,18-5-9-22-24-15-20(34)7-11-26(24)36-28(22)13-18)40-30(38)17-31(39)41-33(3,4)19-6-10-23-25-16-21(35)8-12-27(25)37-29(23)14-19/h5-16,36-37H,17H2,1-4H3.
What are the key properties of bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate?
bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate has a molecular weight of 587.50 g/mol, XLogP of 8.91, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[2-(6-chloro-9H-carbazol-2-yl)propan-2-yl] propanedioate is sourced from PubChem (CID 23337481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).