5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde

C35H22N2O3S2 — CID 134814089

IUPAC5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCn1c2ccccc2c2cc(N3C(=O)c4cccc5c(-c6ccc(-c7ccc(C=O)s7)s6)ccc(c45)C3=O)ccc21
InChIInChI=1S/C35H22N2O3S2/c1-2-36-28-9-4-3-6-22(28)27-18-20(10-14-29(27)36)37-34(39)25-8-5-7-24-23(12-13-26(33(24)25)35(37)40)30-16-17-32(42-30)31-15-11-21(19-38)41-31/h3-19H,2H2,1H3
InChIKeyQPQLYPZTXZAOCM-UHFFFAOYSA-N
MW582.71 g/mol
LogP9.04
Rot. Bonds5

About 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde

5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde (PubChem CID 134814089) has the molecular formula C35H22N2O3S2 and a molecular weight of 582.71 g/mol. Its IUPAC name is 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
PubChem CID134814089
Molecular FormulaC35H22N2O3S2
Molecular Weight582.71 g/mol
Exact Mass582.11
IUPAC Name5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde
SMILESCCn1c2ccccc2c2cc(N3C(=O)c4cccc5c(-c6ccc(-c7ccc(C=O)s7)s6)ccc(c45)C3=O)ccc21
InChIInChI=1S/C35H22N2O3S2/c1-2-36-28-9-4-3-6-22(28)27-18-20(10-14-29(27)36)37-34(39)25-8-5-7-24-23(12-13-26(33(24)25)35(37)40)30-16-17-32(42-30)31-15-11-21(19-38)41-31/h3-19H,2H2,1H3
InChIKeyQPQLYPZTXZAOCM-UHFFFAOYSA-N
XLogP9.04
TPSA59.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.71
LogP ≤ 59.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The IUPAC name of 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde (CID 134814089) is 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde is CCn1c2ccccc2c2cc(N3C(=O)c4cccc5c(-c6ccc(-c7ccc(C=O)s7)s6)ccc(c45)C3=O)ccc21.
What is the InChIKey of 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
The InChIKey is QPQLYPZTXZAOCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2O3S2/c1-2-36-28-9-4-3-6-22(28)27-18-20(10-14-29(27)36)37-34(39)25-8-5-7-24-23(12-13-26(33(24)25)35(37)40)30-16-17-32(42-30)31-15-11-21(19-38)41-31/h3-19H,2H2,1H3.
What are the key properties of 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde?
5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde has a molecular weight of 582.71 g/mol, XLogP of 9.04, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[2-(9-ethylcarbazol-3-yl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophen-2-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 134814089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).