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

C79H50N4S — CID 121425833

IUPAC2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc4c(-c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)ccc(-c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)c4s3)cc2)cc1
InChIInChI=1S/C79H50N4S/c1-7-19-71-65(13-1)66-14-2-8-20-72(66)81(71)60-43-37-54(38-44-60)51-25-31-57(32-26-51)63-49-50-64(58-33-27-52(28-34-58)55-39-45-61(46-40-55)82-73-21-9-3-15-67(73)68-16-4-10-22-74(68)82)78-77(63)80-79(84-78)59-35-29-53(30-36-59)56-41-47-62(48-42-56)83-75-23-11-5-17-69(75)70-18-6-12-24-76(70)83/h1-50H
InChIKeyYLWXCSBLCCOJOU-UHFFFAOYSA-N
MW1087.36 g/mol
LogP21.59
Rot. Bonds9

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

2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole (PubChem CID 121425833) has the molecular formula C79H50N4S and a molecular weight of 1087.36 g/mol. Its IUPAC name is 2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole.

Molecular Properties

Compound Name2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole
PubChem CID121425833
Molecular FormulaC79H50N4S
Molecular Weight1087.36 g/mol
Exact Mass1086.38
IUPAC Name2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc4c(-c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)ccc(-c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)c4s3)cc2)cc1
InChIInChI=1S/C79H50N4S/c1-7-19-71-65(13-1)66-14-2-8-20-72(66)81(71)60-43-37-54(38-44-60)51-25-31-57(32-26-51)63-49-50-64(58-33-27-52(28-34-58)55-39-45-61(46-40-55)82-73-21-9-3-15-67(73)68-16-4-10-22-74(68)82)78-77(63)80-79(84-78)59-35-29-53(30-36-59)56-41-47-62(48-42-56)83-75-23-11-5-17-69(75)70-18-6-12-24-76(70)83/h1-50H
InChIKeyYLWXCSBLCCOJOU-UHFFFAOYSA-N
XLogP21.59
TPSA27.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms84
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001087.36
LogP ≤ 521.59
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-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole?
The IUPAC name of 2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole (CID 121425833) is 2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole.
What is the SMILES notation for 2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole?
The canonical SMILES for 2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole is c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(-c3nc4c(-c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)ccc(-c5ccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)cc5)c4s3)cc2)cc1.
What is the InChIKey of 2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole?
The InChIKey is YLWXCSBLCCOJOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H50N4S/c1-7-19-71-65(13-1)66-14-2-8-20-72(66)81(71)60-43-37-54(38-44-60)51-25-31-57(32-26-51)63-49-50-64(58-33-27-52(28-34-58)55-39-45-61(46-40-55)82-73-21-9-3-15-67(73)68-16-4-10-22-74(68)82)78-77(63)80-79(84-78)59-35-29-53(30-36-59)56-41-47-62(48-42-56)83-75-23-11-5-17-69(75)70-18-6-12-24-76(70)83/h1-50H.
What are the key properties of 2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole?
2,4,7-tris[4-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole has a molecular weight of 1087.36 g/mol, XLogP of 21.59, 9 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-(4-carbazol-9-ylphenyl)phenyl]-1,3-benzothiazole is sourced from PubChem (CID 121425833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).