[9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate

C39H24N2O2S — CID 59444970

IUPAC[9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C39H24N2O2S/c1-2-39(42)43-26-17-18-36-30(23-26)29-11-5-8-14-35(29)41(36)25-16-20-38-32(22-25)31-21-24(15-19-37(31)44-38)40-33-12-6-3-9-27(33)28-10-4-7-13-34(28)40/h2-23H,1H2
InChIKeyNJFZCOYDCZHDGZ-UHFFFAOYSA-N
MW584.70 g/mol
LogP10.34
Rot. Bonds4

About [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate

[9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate (PubChem CID 59444970) has the molecular formula C39H24N2O2S and a molecular weight of 584.70 g/mol. Its IUPAC name is [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate.

Molecular Properties

Compound Name[9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate
PubChem CID59444970
Molecular FormulaC39H24N2O2S
Molecular Weight584.70 g/mol
Exact Mass584.16
IUPAC Name[9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1
InChIInChI=1S/C39H24N2O2S/c1-2-39(42)43-26-17-18-36-30(23-26)29-11-5-8-14-35(29)41(36)25-16-20-38-32(22-25)31-21-24(15-19-37(31)44-38)40-33-12-6-3-9-27(33)28-10-4-7-13-34(28)40/h2-23H,1H2
InChIKeyNJFZCOYDCZHDGZ-UHFFFAOYSA-N
XLogP10.34
TPSA36.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.70
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate?
The IUPAC name of [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate (CID 59444970) is [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate.
What is the SMILES notation for [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate?
The canonical SMILES for [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate is C=CC(=O)Oc1ccc2c(c1)c1ccccc1n2-c1ccc2sc3ccc(-n4c5ccccc5c5ccccc54)cc3c2c1.
What is the InChIKey of [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate?
The InChIKey is NJFZCOYDCZHDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24N2O2S/c1-2-39(42)43-26-17-18-36-30(23-26)29-11-5-8-14-35(29)41(36)25-16-20-38-32(22-25)31-21-24(15-19-37(31)44-38)40-33-12-6-3-9-27(33)28-10-4-7-13-34(28)40/h2-23H,1H2.
What are the key properties of [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate?
[9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate has a molecular weight of 584.70 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(8-carbazol-9-yldibenzothiophen-2-yl)carbazol-3-yl] prop-2-enoate is sourced from PubChem (CID 59444970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).