N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine

C60H38N6S — CID 146250945

IUPACN,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3nsnc23)cc1
InChIInChI=1S/C60H38N6S/c1-7-19-52-46(13-1)47-14-2-8-20-53(47)64(52)42-27-25-39(26-28-42)45-37-38-58(60-59(45)61-67-62-60)63(40-29-33-43(34-30-40)65-54-21-9-3-15-48(54)49-16-4-10-22-55(49)65)41-31-35-44(36-32-41)66-56-23-11-5-17-50(56)51-18-6-12-24-57(51)66/h1-38H
InChIKeyTVNZKAFRASMXDF-UHFFFAOYSA-N
MW875.07 g/mol
LogP16.12
Rot. Bonds7

About N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine

N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine (PubChem CID 146250945) has the molecular formula C60H38N6S and a molecular weight of 875.07 g/mol. Its IUPAC name is N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine.

Molecular Properties

Compound NameN,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine
PubChem CID146250945
Molecular FormulaC60H38N6S
Molecular Weight875.07 g/mol
Exact Mass874.29
IUPAC NameN,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine
SMILESc1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3nsnc23)cc1
InChIInChI=1S/C60H38N6S/c1-7-19-52-46(13-1)47-14-2-8-20-53(47)64(52)42-27-25-39(26-28-42)45-37-38-58(60-59(45)61-67-62-60)63(40-29-33-43(34-30-40)65-54-21-9-3-15-48(54)49-16-4-10-22-55(49)65)41-31-35-44(36-32-41)66-56-23-11-5-17-50(56)51-18-6-12-24-57(51)66/h1-38H
InChIKeyTVNZKAFRASMXDF-UHFFFAOYSA-N
XLogP16.12
TPSA43.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500875.07
LogP ≤ 516.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-phenyl-2,1,3-benzothiadiazol-4-amine
CID 155135880
7-(4-benzo[b]carbazol-5-ylphenyl)-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 155135962
7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine
CID 155617402
7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 155135956
7-[4-[3,6-bis[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-9-yl]phenyl]-N-[4-(4-methoxyphenyl)phenyl]-N-phenyl-2,1,3-benzothiadiazol-4-amine
CID 155135866
7-[4-(3,6-difluorocarbazol-9-yl)phenyl]-N,N-bis[4-[9-(4-fluorophenyl)carbazol-2-yl]phenyl]-2,1,3-benzothiadiazol-4-amine
CID 146251066
7-[4-[3,6-bis(4-methoxyphenyl)carbazol-9-yl]phenyl]-N-(4-carbazol-9-ylphenyl)-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 155135859
7-[9-(4-phenylphenyl)carbazol-3-yl]-N,N-bis[4-[4-(triphenyl-λ4-sulfanyl)phenyl]phenyl]-2,1,3-benzothiadiazol-4-amine
CID 155445466
7-[4-[3,6-bis[4-(4-tert-butylphenyl)phenyl]carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 155135841
7-[4-(3,6-diphenylcarbazol-9-yl)phenyl]-N-(4-phenylphenyl)-N-[4-(4-triphenylsilylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine
CID 155617414
7-[4-[3,6-bis(4-fluorophenyl)carbazol-9-yl]phenyl]-N,N-bis[4-(4-fluorophenyl)phenyl]-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-fluorophenyl)carbazol-9-yl]phenyl]-N-(4-phenylphenyl)-N-[4-(4-tritylphenyl)phenyl]-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N,N-bis(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine;7-[4-[3,6-bis(4-phenylphenyl)carbazol-9-yl]phenyl]-N-(4-phenylphenyl)-N-[4-[9-(4-phenylphenyl)carbazol-3-yl]phenyl]-2,1,3-benzothiadiazol-4-amine
CID 157390328
7-[4-(3,6-ditert-butylcarbazol-9-yl)phenyl]-N-[4-(3,5-diphenylphenyl)phenyl]-N-(4-phenylphenyl)-2,1,3-benzothiadiazol-4-amine
CID 146251257

Frequently Asked Questions

What is the IUPAC name of N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine?
The IUPAC name of N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine (CID 146250945) is N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine.
What is the SMILES notation for N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine?
The canonical SMILES for N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine is c1ccc2c(c1)c1ccccc1n2-c1ccc(-c2ccc(N(c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)c3nsnc23)cc1.
What is the InChIKey of N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine?
The InChIKey is TVNZKAFRASMXDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H38N6S/c1-7-19-52-46(13-1)47-14-2-8-20-53(47)64(52)42-27-25-39(26-28-42)45-37-38-58(60-59(45)61-67-62-60)63(40-29-33-43(34-30-40)65-54-21-9-3-15-48(54)49-16-4-10-22-55(49)65)41-31-35-44(36-32-41)66-56-23-11-5-17-50(56)51-18-6-12-24-57(51)66/h1-38H.
What are the key properties of N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine?
N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine has a molecular weight of 875.07 g/mol, XLogP of 16.12, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,7-tris(4-carbazol-9-ylphenyl)-2,1,3-benzothiadiazol-4-amine is sourced from PubChem (CID 146250945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).