5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole

C42H24F2N4S — CID 135033851

IUPAC5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2nsnc2c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C42H24F2N4S/c43-39-37(25-19-21-35-31(23-25)29-15-7-9-17-33(29)47(35)27-11-3-1-4-12-27)41-42(46-49-45-41)38(40(39)44)26-20-22-36-32(24-26)30-16-8-10-18-34(30)48(36)28-13-5-2-6-14-28/h1-24H
InChIKeyQEBOJXCTMIUETG-UHFFFAOYSA-N
MW654.75 g/mol
LogP11.50
Rot. Bonds4

About 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole

5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole (PubChem CID 135033851) has the molecular formula C42H24F2N4S and a molecular weight of 654.75 g/mol. Its IUPAC name is 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole.

Molecular Properties

Compound Name5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole
PubChem CID135033851
Molecular FormulaC42H24F2N4S
Molecular Weight654.75 g/mol
Exact Mass654.17
IUPAC Name5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole
SMILESFc1c(F)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2nsnc2c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
InChIInChI=1S/C42H24F2N4S/c43-39-37(25-19-21-35-31(23-25)29-15-7-9-17-33(29)47(35)27-11-3-1-4-12-27)41-42(46-49-45-41)38(40(39)44)26-20-22-36-32(24-26)30-16-8-10-18-34(30)48(36)28-13-5-2-6-14-28/h1-24H
InChIKeyQEBOJXCTMIUETG-UHFFFAOYSA-N
XLogP11.50
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.75
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,4'-Bis(9H-carbazol-9-yl)biphenyl
CID 11248716
Tris(4-carbazoyl-9-ylphenyl)amine
CID 9962045
4,4'-Bis(9-carbazolyl)-2,2'-dimethylbiphenyl
CID 22020378
3,3'-Di(9H-carbazol-9-yl)-1,1'-biphenyl
CID 23386664
4,4'-Bis(3,6-di-tert-butyl-9h-carbazol-9-yl)-1,1'-biphenyl
CID 59399845
9,9',9''-Triphenyl-9H,9'H,9''H-3,3':6',3''-tercarbazole
CID 68185634
1,2-Bis(carbazol-9-yl)-4,5-dicyanobenzene
CID 101136486
2,3,5,6-tetrakis(3,6-diphenyl-9H-carbazol-9-yl)terephthalonitrile
CID 101136489
4CzIPN
CID 102198498
1,4-Bis[2-(9-ethylcarbazol-3-yl)vinyl]benzene
CID 14366510
1,3,5-Tris(2-(9-ethylcabazyl-3)ethylene)benzene
CID 16218121
4,4'-Bis(-4-(9H-carbazol-9-yl)styryl)-1,1'-biphenyl
CID 57603892

Frequently Asked Questions

What is the IUPAC name of 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole?
The IUPAC name of 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole (CID 135033851) is 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole.
What is the SMILES notation for 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole?
The canonical SMILES for 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole is Fc1c(F)c(-c2ccc3c(c2)c2ccccc2n3-c2ccccc2)c2nsnc2c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.
What is the InChIKey of 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole?
The InChIKey is QEBOJXCTMIUETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24F2N4S/c43-39-37(25-19-21-35-31(23-25)29-15-7-9-17-33(29)47(35)27-11-3-1-4-12-27)41-42(46-49-45-41)38(40(39)44)26-20-22-36-32(24-26)30-16-8-10-18-34(30)48(36)28-13-5-2-6-14-28/h1-24H.
What are the key properties of 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole?
5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole has a molecular weight of 654.75 g/mol, XLogP of 11.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-difluoro-4,7-bis(9-phenylcarbazol-3-yl)-2,1,3-benzothiadiazole is sourced from PubChem (CID 135033851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).