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

C55H38N2S2 — CID 171455663

IUPAC2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol
SMILESSc1cc2nc(-c3ccccc3)sc2cc1-c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2)c1
InChIInChI=1S/C55H38N2S2/c58-53-37-51-54(59-55(56-51)43-20-11-4-12-21-43)36-50(53)46-23-13-22-44(34-46)45-28-33-52(49(35-45)42-18-9-3-10-19-42)57(47-29-24-40(25-30-47)38-14-5-1-6-15-38)48-31-26-41(27-32-48)39-16-7-2-8-17-39/h1-37,58H
InChIKeyMNSMIFWNCRLIAI-UHFFFAOYSA-N
MW791.06 g/mol
LogP16.06
Rot. Bonds9

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

2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol (PubChem CID 171455663) has the molecular formula C55H38N2S2 and a molecular weight of 791.06 g/mol. Its IUPAC name is 2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol.

Molecular Properties

Compound Name2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol
PubChem CID171455663
Molecular FormulaC55H38N2S2
Molecular Weight791.06 g/mol
Exact Mass790.25
IUPAC Name2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol
SMILESSc1cc2nc(-c3ccccc3)sc2cc1-c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2)c1
InChIInChI=1S/C55H38N2S2/c58-53-37-51-54(59-55(56-51)43-20-11-4-12-21-43)36-50(53)46-23-13-22-44(34-46)45-28-33-52(49(35-45)42-18-9-3-10-19-42)57(47-29-24-40(25-30-47)38-14-5-1-6-15-38)48-31-26-41(27-32-48)39-16-7-2-8-17-39/h1-37,58H
InChIKeyMNSMIFWNCRLIAI-UHFFFAOYSA-N
XLogP16.06
TPSA16.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.06
LogP ≤ 516.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N,2-diphenyl-4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzothiazol-7-yl)-N-(4-phenylphenyl)aniline
CID 167127386
2-phenyl-N,N,4-tris(4-phenylphenyl)aniline
CID 155123029
N-[4-(1,3-benzothiazol-2-yl)phenyl]-2-phenyl-N-[4-(3-phenylphenyl)phenyl]-1,3-benzothiazol-6-amine
CID 159040137
N-(4-phenylphenyl)-N-[2-phenyl-4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-1-amine
CID 171455842
4-(2,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 155122963
N,4-diphenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-5-yl)phenyl]aniline
CID 171455636
N,2,4-triphenyl-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]aniline
CID 122419765
N-(4-naphthalen-2-ylphenyl)-N,2-diphenyl-4-(3-phenylphenyl)aniline
CID 155123170
4-[3-(3,5-diphenylphenyl)phenyl]-N,N,2-triphenylaniline;ethane
CID 157245116
2,4-diphenyl-N-(4-phenylphenyl)-N-[4-[2-(2-phenylphenyl)phenyl]phenyl]aniline
CID 174254123
2,6-diphenyl-4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-1,3-benzothiazole-5-thiol
CID 171455583
N,N-bis(4-naphthalen-1-ylphenyl)-2-phenyl-[1]benzofuro[3,2-f][1,3]benzothiazol-8-amine
CID 167129483

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol?
The IUPAC name of 2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol (CID 171455663) is 2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol.
What is the SMILES notation for 2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol?
The canonical SMILES for 2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol is Sc1cc2nc(-c3ccccc3)sc2cc1-c1cccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc3)c(-c3ccccc3)c2)c1.
What is the InChIKey of 2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol?
The InChIKey is MNSMIFWNCRLIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2S2/c58-53-37-51-54(59-55(56-51)43-20-11-4-12-21-43)36-50(53)46-23-13-22-44(34-46)45-28-33-52(49(35-45)42-18-9-3-10-19-42)57(47-29-24-40(25-30-47)38-14-5-1-6-15-38)48-31-26-41(27-32-48)39-16-7-2-8-17-39/h1-37,58H.
What are the key properties of 2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol?
2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol has a molecular weight of 791.06 g/mol, XLogP of 16.06, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-6-[3-[3-phenyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]-1,3-benzothiazole-5-thiol is sourced from PubChem (CID 171455663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).