5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide

C26H14Br2N2O2S — CID 153425710

IUPAC5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide
SMILESO=S1(=O)N=c2c(c3cc(-c4ccc(Br)cc4)ccc3c3ccc(-c4ccc(Br)cc4)cc23)=N1
InChIInChI=1S/C26H14Br2N2O2S/c27-19-7-1-15(2-8-19)17-5-11-21-22-12-6-18(16-3-9-20(28)10-4-16)14-24(22)26-25(23(21)13-17)29-33(31,32)30-26/h1-14H
InChIKeyDEMUWHCFDBPYMU-UHFFFAOYSA-N
MW578.29 g/mol
LogP6.35
Rot. Bonds2

About 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide

5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide (PubChem CID 153425710) has the molecular formula C26H14Br2N2O2S and a molecular weight of 578.29 g/mol. Its IUPAC name is 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide.

Molecular Properties

Compound Name5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide
PubChem CID153425710
Molecular FormulaC26H14Br2N2O2S
Molecular Weight578.29 g/mol
Exact Mass575.91
IUPAC Name5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide
SMILESO=S1(=O)N=c2c(c3cc(-c4ccc(Br)cc4)ccc3c3ccc(-c4ccc(Br)cc4)cc23)=N1
InChIInChI=1S/C26H14Br2N2O2S/c27-19-7-1-15(2-8-19)17-5-11-21-22-12-6-18(16-3-9-20(28)10-4-16)14-24(22)26-25(23(21)13-17)29-33(31,32)30-26/h1-14H
InChIKeyDEMUWHCFDBPYMU-UHFFFAOYSA-N
XLogP6.35
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.29
LogP ≤ 56.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide?
The IUPAC name of 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide (CID 153425710) is 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide.
What is the SMILES notation for 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide?
The canonical SMILES for 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide is O=S1(=O)N=c2c(c3cc(-c4ccc(Br)cc4)ccc3c3ccc(-c4ccc(Br)cc4)cc23)=N1.
What is the InChIKey of 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide?
The InChIKey is DEMUWHCFDBPYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14Br2N2O2S/c27-19-7-1-15(2-8-19)17-5-11-21-22-12-6-18(16-3-9-20(28)10-4-16)14-24(22)26-25(23(21)13-17)29-33(31,32)30-26/h1-14H.
What are the key properties of 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide?
5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide has a molecular weight of 578.29 g/mol, XLogP of 6.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,10-bis(4-bromophenyl)phenanthro[9,10-c][1,2,5]thiadiazole 2,2-dioxide is sourced from PubChem (CID 153425710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).