bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate

C34H30N2O4 — CID 174733140

IUPACbis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate
SMILESCC(Cn1c2ccccc2c2ccccc21)OC(=O)/C=C/C(=O)OC(C)Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C34H30N2O4/c1-23(21-35-29-15-7-3-11-25(29)26-12-4-8-16-30(26)35)39-33(37)19-20-34(38)40-24(2)22-36-31-17-9-5-13-27(31)28-14-6-10-18-32(28)36/h3-20,23-24H,21-22H2,1-2H3/b20-19+
InChIKeyYUMBOQKGYWULTB-FMQUCBEESA-N
MW530.62 g/mol
LogP7.02
Rot. Bonds8

About bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate

bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate (PubChem CID 174733140) has the molecular formula C34H30N2O4 and a molecular weight of 530.62 g/mol. Its IUPAC name is bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate
PubChem CID174733140
Molecular FormulaC34H30N2O4
Molecular Weight530.62 g/mol
Exact Mass530.22
IUPAC Namebis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate
SMILESCC(Cn1c2ccccc2c2ccccc21)OC(=O)/C=C/C(=O)OC(C)Cn1c2ccccc2c2ccccc21
InChIInChI=1S/C34H30N2O4/c1-23(21-35-29-15-7-3-11-25(29)26-12-4-8-16-30(26)35)39-33(37)19-20-34(38)40-24(2)22-36-31-17-9-5-13-27(31)28-14-6-10-18-32(28)36/h3-20,23-24H,21-22H2,1-2H3/b20-19+
InChIKeyYUMBOQKGYWULTB-FMQUCBEESA-N
XLogP7.02
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.62
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate?
The IUPAC name of bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate (CID 174733140) is bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate.
What is the SMILES notation for bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate?
The canonical SMILES for bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate is CC(Cn1c2ccccc2c2ccccc21)OC(=O)/C=C/C(=O)OC(C)Cn1c2ccccc2c2ccccc21.
What is the InChIKey of bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate?
The InChIKey is YUMBOQKGYWULTB-FMQUCBEESA-N. The full InChI is InChI=1S/C34H30N2O4/c1-23(21-35-29-15-7-3-11-25(29)26-12-4-8-16-30(26)35)39-33(37)19-20-34(38)40-24(2)22-36-31-17-9-5-13-27(31)28-14-6-10-18-32(28)36/h3-20,23-24H,21-22H2,1-2H3/b20-19+.
What are the key properties of bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate?
bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate has a molecular weight of 530.62 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-carbazol-9-ylpropan-2-yl) (E)-but-2-enedioate is sourced from PubChem (CID 174733140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).