2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol

C49H34N2S2 — CID 171455583

IUPAC2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol
SMILESSc1c(-c2ccccc2)cc2sc(-c3ccccc3)nc2c1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H34N2S2/c52-48-44(38-17-9-3-10-18-38)33-45-47(50-49(53-45)40-19-11-4-12-20-40)46(48)39-25-31-43(32-26-39)51(41-27-21-36(22-28-41)34-13-5-1-6-14-34)42-29-23-37(24-30-42)35-15-7-2-8-16-35/h1-33,52H
InChIKeyAGZPTTIEEPNUHD-UHFFFAOYSA-N
MW714.96 g/mol
LogP14.39
Rot. Bonds8

About 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol

2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol (PubChem CID 171455583) has the molecular formula C49H34N2S2 and a molecular weight of 714.96 g/mol. Its IUPAC name is 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol.

Molecular Properties

Compound Name2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol
PubChem CID171455583
Molecular FormulaC49H34N2S2
Molecular Weight714.96 g/mol
Exact Mass714.22
IUPAC Name2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol
SMILESSc1c(-c2ccccc2)cc2sc(-c3ccccc3)nc2c1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C49H34N2S2/c52-48-44(38-17-9-3-10-18-38)33-45-47(50-49(53-45)40-19-11-4-12-20-40)46(48)39-25-31-43(32-26-39)51(41-27-21-36(22-28-41)34-13-5-1-6-14-34)42-29-23-37(24-30-42)35-15-7-2-8-16-35/h1-33,52H
InChIKeyAGZPTTIEEPNUHD-UHFFFAOYSA-N
XLogP14.39
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.96
LogP ≤ 514.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol?
The IUPAC name of 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol (CID 171455583) is 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol.
What is the SMILES notation for 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol?
The canonical SMILES for 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol is Sc1c(-c2ccccc2)cc2sc(-c3ccccc3)nc2c1-c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol?
The InChIKey is AGZPTTIEEPNUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2S2/c52-48-44(38-17-9-3-10-18-38)33-45-47(50-49(53-45)40-19-11-4-12-20-40)46(48)39-25-31-43(32-26-39)51(41-27-21-36(22-28-41)34-13-5-1-6-14-34)42-29-23-37(24-30-42)35-15-7-2-8-16-35/h1-33,52H.
What are the key properties of 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol?
2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol has a molecular weight of 714.96 g/mol, XLogP of 14.39, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol is sourced from PubChem (CID 171455583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).