[2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate

C51H31NO2S2 — CID 58231727

IUPAC[2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2cccc3c2sc2ccccc23)cc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C51H31NO2S2/c1-2-48(53)54-49-42(31-25-27-33(28-26-31)52-44-21-7-3-13-35(44)36-14-4-8-22-45(36)52)29-32(34-17-11-18-39-37-15-5-9-23-46(37)55-50(34)39)30-43(49)41-20-12-19-40-38-16-6-10-24-47(38)56-51(40)41/h2-30H,1H2
InChIKeyANMFPBDLTMBBIK-UHFFFAOYSA-N
MW753.95 g/mol
LogP14.61
Rot. Bonds6

About [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate

[2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate (PubChem CID 58231727) has the molecular formula C51H31NO2S2 and a molecular weight of 753.95 g/mol. Its IUPAC name is [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate
PubChem CID58231727
Molecular FormulaC51H31NO2S2
Molecular Weight753.95 g/mol
Exact Mass753.18
IUPAC Name[2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2cccc3c2sc2ccccc23)cc1-c1cccc2c1sc1ccccc12
InChIInChI=1S/C51H31NO2S2/c1-2-48(53)54-49-42(31-25-27-33(28-26-31)52-44-21-7-3-13-35(44)36-14-4-8-22-45(36)52)29-32(34-17-11-18-39-37-15-5-9-23-46(37)55-50(34)39)30-43(49)41-20-12-19-40-38-16-6-10-24-47(38)56-51(40)41/h2-30H,1H2
InChIKeyANMFPBDLTMBBIK-UHFFFAOYSA-N
XLogP14.61
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.95
LogP ≤ 514.61
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 [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate?
The IUPAC name of [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate (CID 58231727) is [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate.
What is the SMILES notation for [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate?
The canonical SMILES for [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate is C=CC(=O)Oc1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)cc(-c2cccc3c2sc2ccccc23)cc1-c1cccc2c1sc1ccccc12.
What is the InChIKey of [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate?
The InChIKey is ANMFPBDLTMBBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31NO2S2/c1-2-48(53)54-49-42(31-25-27-33(28-26-31)52-44-21-7-3-13-35(44)36-14-4-8-22-45(36)52)29-32(34-17-11-18-39-37-15-5-9-23-46(37)55-50(34)39)30-43(49)41-20-12-19-40-38-16-6-10-24-47(38)56-51(40)41/h2-30H,1H2.
What are the key properties of [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate?
[2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate has a molecular weight of 753.95 g/mol, XLogP of 14.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-carbazol-9-ylphenyl)-4,6-di(dibenzothiophen-4-yl)phenyl] prop-2-enoate is sourced from PubChem (CID 58231727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).