bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate

C44H44N2O4 — CID 175601220

IUPACbis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
SMILESCCCCCCn1c2ccccc2c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc5c6ccccc6n(CCCCCC)c5c4)cc3)cc21
InChIInChI=1S/C44H44N2O4/c1-3-5-7-13-27-45-39-17-11-9-15-35(39)37-25-23-33(29-41(37)45)49-43(47)31-19-21-32(22-20-31)44(48)50-34-24-26-38-36-16-10-12-18-40(36)46(42(38)30-34)28-14-8-6-4-2/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3
InChIKeySWJPKKSJEJUGGB-UHFFFAOYSA-N
MW664.85 g/mol
LogP11.50
Rot. Bonds14

About bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate

bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate (PubChem CID 175601220) has the molecular formula C44H44N2O4 and a molecular weight of 664.85 g/mol. Its IUPAC name is bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
PubChem CID175601220
Molecular FormulaC44H44N2O4
Molecular Weight664.85 g/mol
Exact Mass664.33
IUPAC Namebis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
SMILESCCCCCCn1c2ccccc2c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc5c6ccccc6n(CCCCCC)c5c4)cc3)cc21
InChIInChI=1S/C44H44N2O4/c1-3-5-7-13-27-45-39-17-11-9-15-35(39)37-25-23-33(29-41(37)45)49-43(47)31-19-21-32(22-20-31)44(48)50-34-24-26-38-36-16-10-12-18-40(36)46(42(38)30-34)28-14-8-6-4-2/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3
InChIKeySWJPKKSJEJUGGB-UHFFFAOYSA-N
XLogP11.50
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.85
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708
2-dodecoxy-9-dodecylcarbazole
CID 15163810
9-octadecyl-2-octoxycarbazole
CID 15163807
2-octoxy-9-octylcarbazole
CID 15163804
9-hexadecylcarbazole
CID 4166588
9-docosylcarbazole
CID 10528568
tert-butyl 2-(9-octylcarbazol-2-yl)oxyacetate
CID 56659253
methyl 7-methoxy-9-pentylcarbazole-3-carboxylate
CID 66739573
benzene;9-octylcarbazole
CID 175067369
N,N-dimethyl-2-(9-octylcarbazol-2-yl)oxyethanamine
CID 56676367
7-methoxy-9-pentylcarbazole-3-carboxylic acid
CID 66739603
(9-pentylcarbazol-3-yl)-phenylmethanone
CID 56651356

Frequently Asked Questions

What is the IUPAC name of bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate?
The IUPAC name of bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate (CID 175601220) is bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate.
What is the SMILES notation for bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate?
The canonical SMILES for bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate is CCCCCCn1c2ccccc2c2ccc(OC(=O)c3ccc(C(=O)Oc4ccc5c6ccccc6n(CCCCCC)c5c4)cc3)cc21.
What is the InChIKey of bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate?
The InChIKey is SWJPKKSJEJUGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44N2O4/c1-3-5-7-13-27-45-39-17-11-9-15-35(39)37-25-23-33(29-41(37)45)49-43(47)31-19-21-32(22-20-31)44(48)50-34-24-26-38-36-16-10-12-18-40(36)46(42(38)30-34)28-14-8-6-4-2/h9-12,15-26,29-30H,3-8,13-14,27-28H2,1-2H3.
What are the key properties of bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate?
bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate has a molecular weight of 664.85 g/mol, XLogP of 11.50, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate is sourced from PubChem (CID 175601220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).