4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline

C35H32N6S2 — CID 59348852

IUPAC4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline
SMILESCCCCc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(C)Cc5ccc(-c6ccccc6)cc5)cc4)nc3s2)cc1
InChIInChI=1S/C35H32N6S2/c1-3-4-8-25-13-17-29(18-14-25)37-39-33-23-32-34(43-33)36-35(42-32)40-38-30-19-21-31(22-20-30)41(2)24-26-11-15-28(16-12-26)27-9-6-5-7-10-27/h5-7,9-23H,3-4,8,24H2,1-2H3/b39-37+,40-38+
InChIKeyFSMDVICGDHXZDF-HVMBLDELSA-N
MW600.82 g/mol
LogP11.83
Rot. Bonds11

About 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline

4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline (PubChem CID 59348852) has the molecular formula C35H32N6S2 and a molecular weight of 600.82 g/mol. Its IUPAC name is 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline.

Molecular Properties

Compound Name4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline
PubChem CID59348852
Molecular FormulaC35H32N6S2
Molecular Weight600.82 g/mol
Exact Mass600.21
IUPAC Name4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline
SMILESCCCCc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(C)Cc5ccc(-c6ccccc6)cc5)cc4)nc3s2)cc1
InChIInChI=1S/C35H32N6S2/c1-3-4-8-25-13-17-29(18-14-25)37-39-33-23-32-34(43-33)36-35(42-32)40-38-30-19-21-31(22-20-30)41(2)24-26-11-15-28(16-12-26)27-9-6-5-7-10-27/h5-7,9-23H,3-4,8,24H2,1-2H3/b39-37+,40-38+
InChIKeyFSMDVICGDHXZDF-HVMBLDELSA-N
XLogP11.83
TPSA65.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.82
LogP ≤ 511.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline?
The IUPAC name of 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline (CID 59348852) is 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline.
What is the SMILES notation for 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline?
The canonical SMILES for 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline is CCCCc1ccc(/N=N/c2cc3sc(/N=N/c4ccc(N(C)Cc5ccc(-c6ccccc6)cc5)cc4)nc3s2)cc1.
What is the InChIKey of 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline?
The InChIKey is FSMDVICGDHXZDF-HVMBLDELSA-N. The full InChI is InChI=1S/C35H32N6S2/c1-3-4-8-25-13-17-29(18-14-25)37-39-33-23-32-34(43-33)36-35(42-32)40-38-30-19-21-31(22-20-30)41(2)24-26-11-15-28(16-12-26)27-9-6-5-7-10-27/h5-7,9-23H,3-4,8,24H2,1-2H3/b39-37+,40-38+.
What are the key properties of 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline?
4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline has a molecular weight of 600.82 g/mol, XLogP of 11.83, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[(4-butylphenyl)diazenyl]thieno[2,3-d][1,3]thiazol-2-yl]diazenyl]-N-methyl-N-[(4-phenylphenyl)methyl]aniline is sourced from PubChem (CID 59348852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).