2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole

C61H38N4S — CID 121425832

IUPAC2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3s2)cc1
InChIInChI=1S/C61H38N4S/c1-7-19-53-47(13-1)48-14-2-8-20-54(48)63(53)42-31-25-39(26-32-42)45-37-38-46(40-27-33-43(34-28-40)64-55-21-9-3-15-49(55)50-16-4-10-22-56(50)64)60-59(45)62-61(66-60)41-29-35-44(36-30-41)65-57-23-11-5-17-51(57)52-18-6-12-24-58(52)65/h1-38H
InChIKeyJCHBPPBWGUSJEG-UHFFFAOYSA-N
MW859.07 g/mol
LogP16.59
Rot. Bonds6

About 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole

2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole (PubChem CID 121425832) has the molecular formula C61H38N4S and a molecular weight of 859.07 g/mol. Its IUPAC name is 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole.

Molecular Properties

Compound Name2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole
PubChem CID121425832
Molecular FormulaC61H38N4S
Molecular Weight859.07 g/mol
Exact Mass858.28
IUPAC Name2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3s2)cc1
InChIInChI=1S/C61H38N4S/c1-7-19-53-47(13-1)48-14-2-8-20-54(48)63(53)42-31-25-39(26-32-42)45-37-38-46(40-27-33-43(34-28-40)64-55-21-9-3-15-49(55)50-16-4-10-22-56(50)64)60-59(45)62-61(66-60)41-29-35-44(36-30-41)65-57-23-11-5-17-51(57)52-18-6-12-24-58(52)65/h1-38H
InChIKeyJCHBPPBWGUSJEG-UHFFFAOYSA-N
XLogP16.59
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500859.07
LogP ≤ 516.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole?
The IUPAC name of 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole (CID 121425832) is 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole.
What is the SMILES notation for 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole?
The canonical SMILES for 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole is c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2nc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)ccc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c3s2)cc1.
What is the InChIKey of 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole?
The InChIKey is JCHBPPBWGUSJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H38N4S/c1-7-19-53-47(13-1)48-14-2-8-20-54(48)63(53)42-31-25-39(26-32-42)45-37-38-46(40-27-33-43(34-28-40)64-55-21-9-3-15-49(55)50-16-4-10-22-56(50)64)60-59(45)62-61(66-60)41-29-35-44(36-30-41)65-57-23-11-5-17-51(57)52-18-6-12-24-58(52)65/h1-38H.
What are the key properties of 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole?
2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole has a molecular weight of 859.07 g/mol, XLogP of 16.59, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,7-tris(4-carbazol-9-ylphenyl)-1,3-benzothiazole is sourced from PubChem (CID 121425832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).