2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

C44H24N8S — CID 122385546

IUPAC2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESN#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(-n2c3ccccc3c3ccccc32)c2nsnc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H24N8S/c45-25-30(26-46)41(29-19-21-34(22-20-29)51(32-11-3-1-4-12-32)33-13-5-2-6-14-33)42(31(27-47)28-48)37-23-24-40(44-43(37)49-53-50-44)52-38-17-9-7-15-35(38)36-16-8-10-18-39(36)52/h1-24H
InChIKeyPLLFTYIVEIQWLQ-UHFFFAOYSA-N
MW696.80 g/mol
LogP10.56
Rot. Bonds7

About 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile

2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (PubChem CID 122385546) has the molecular formula C44H24N8S and a molecular weight of 696.80 g/mol. Its IUPAC name is 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.

Molecular Properties

Compound Name2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
PubChem CID122385546
Molecular FormulaC44H24N8S
Molecular Weight696.80 g/mol
Exact Mass696.18
IUPAC Name2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
SMILESN#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(-n2c3ccccc3c3ccccc32)c2nsnc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C44H24N8S/c45-25-30(26-46)41(29-19-21-34(22-20-29)51(32-11-3-1-4-12-32)33-13-5-2-6-14-33)42(31(27-47)28-48)37-23-24-40(44-43(37)49-53-50-44)52-38-17-9-7-15-35(38)36-16-8-10-18-39(36)52/h1-24H
InChIKeyPLLFTYIVEIQWLQ-UHFFFAOYSA-N
XLogP10.56
TPSA129.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.80
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N,N-diphenyl-9-[8-[3-(N-phenylanilino)carbazol-9-yl]quinoxalin-5-yl]carbazol-3-amine
CID 140917952
2-phenyl-3-[4-[[4-(N-phenylanilino)phenyl]diazenyl]phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile
CID 101379213
2-[4-(N-[7-(9-naphthalen-1-ylcarbazol-2-yl)-2,1,3-benzothiadiazol-4-yl]anilino)phenyl]-3,3-diphenylprop-2-enenitrile
CID 146248723
5-(2,6-diphenylpyrimidin-4-yl)-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126735104
phenyl-[2-[3-(N-phenylanilino)carbazol-9-yl]phenyl]methanone
CID 121420603
5-[4-[4-[2,6-bis(4-cyanophenyl)pyrimidin-4-yl]phenyl]phenyl]-2-[3-(N-phenylanilino)carbazol-9-yl]benzonitrile
CID 126734487
4-carbazol-9-yl-N-(4-carbazol-9-ylphenyl)-N-phenylaniline
CID 20607981
4,7-bis(3,6-diphenylcarbazol-9-yl)-2,1,3-benzothiadiazole
CID 140917954
4-carbazol-9-yl-6-[10-(N-phenylanilino)benzo[c]carbazol-7-yl]benzene-1,3-dicarbonitrile
CID 121307484
4-carbazol-9-yl-3-[2-[3-(N-phenylanilino)carbazol-9-yl]-3-pyridinyl]benzonitrile
CID 139523617
[4-[2-(3-carbazol-9-ylcarbazol-9-yl)benzoyl]phenyl]-[2-(3-carbazol-9-ylcarbazol-9-yl)phenyl]methanone;[4-(2-phenoxazin-10-ylbenzoyl)phenyl]-(2-phenoxazin-10-ylphenyl)methanone;[4-[2-[3-(N-phenylanilino)carbazol-9-yl]benzoyl]phenyl]-[2-[3-(N-phenylanilino)carbazol-9-yl]phenyl]methanone
CID 158579945
2-carbazol-9-yl-N,N-diphenylaniline
CID 66650204

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The IUPAC name of 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile (CID 122385546) is 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile.
What is the SMILES notation for 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The canonical SMILES for 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is N#CC(C#N)=C(C(=C(C#N)C#N)c1ccc(-n2c3ccccc3c3ccccc32)c2nsnc12)c1ccc(N(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
The InChIKey is PLLFTYIVEIQWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H24N8S/c45-25-30(26-46)41(29-19-21-34(22-20-29)51(32-11-3-1-4-12-32)33-13-5-2-6-14-33)42(31(27-47)28-48)37-23-24-40(44-43(37)49-53-50-44)52-38-17-9-7-15-35(38)36-16-8-10-18-39(36)52/h1-24H.
What are the key properties of 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile?
2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile has a molecular weight of 696.80 g/mol, XLogP of 10.56, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbazol-9-yl-2,1,3-benzothiadiazol-7-yl)-3-[4-(N-phenylanilino)phenyl]buta-1,3-diene-1,1,4,4-tetracarbonitrile is sourced from PubChem (CID 122385546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).