2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline

C59H38N2S2 — CID 171411318

IUPAC2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline
SMILESc1ccc(-c2nc3ccc4sc5ccc(-c6ccc(N(c7ccc(-c8ccc(-c9ccccc9)c9ccccc89)cc7)c7ccccc7-c7ccccc7)cc6)cc5c4c3s2)cc1
InChIInChI=1S/C59H38N2S2/c1-4-14-40(15-5-1)47-33-34-48(51-22-11-10-21-50(47)51)42-26-31-46(32-27-42)61(54-23-13-12-20-49(54)41-16-6-2-7-17-41)45-29-24-39(25-30-45)44-28-36-55-52(38-44)57-56(62-55)37-35-53-58(57)63-59(60-53)43-18-8-3-9-19-43/h1-38H
InChIKeyVXGRGDMJVNFERR-UHFFFAOYSA-N
MW839.10 g/mol
LogP17.62
Rot. Bonds8

About 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline

2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline (PubChem CID 171411318) has the molecular formula C59H38N2S2 and a molecular weight of 839.10 g/mol. Its IUPAC name is 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline.

Molecular Properties

Compound Name2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline
PubChem CID171411318
Molecular FormulaC59H38N2S2
Molecular Weight839.10 g/mol
Exact Mass838.25
IUPAC Name2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline
SMILESc1ccc(-c2nc3ccc4sc5ccc(-c6ccc(N(c7ccc(-c8ccc(-c9ccccc9)c9ccccc89)cc7)c7ccccc7-c7ccccc7)cc6)cc5c4c3s2)cc1
InChIInChI=1S/C59H38N2S2/c1-4-14-40(15-5-1)47-33-34-48(51-22-11-10-21-50(47)51)42-26-31-46(32-27-42)61(54-23-13-12-20-49(54)41-16-6-2-7-17-41)45-29-24-39(25-30-45)44-28-36-55-52(38-44)57-56(62-55)37-35-53-58(57)63-59(60-53)43-18-8-3-9-19-43/h1-38H
InChIKeyVXGRGDMJVNFERR-UHFFFAOYSA-N
XLogP17.62
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500839.10
LogP ≤ 517.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 171412021
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-2-amine
CID 171411457
2-phenyl-N,N-bis(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411837
N-(4-naphthalen-1-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-yl)phenyl]aniline
CID 167123156
3-dibenzofuran-1-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411605
N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 171411658
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 167124248
2-phenyl-N-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-amine
CID 171411267
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-8-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 171411412
N-dibenzofuran-1-yl-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411295
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N,2-bis(4-phenylphenyl)aniline
CID 170037663
N-(4-naphthalen-2-ylphenyl)-N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-2-phenylaniline
CID 170037218

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline?
The IUPAC name of 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline (CID 171411318) is 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline.
What is the SMILES notation for 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline?
The canonical SMILES for 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline is c1ccc(-c2nc3ccc4sc5ccc(-c6ccc(N(c7ccc(-c8ccc(-c9ccccc9)c9ccccc89)cc7)c7ccccc7-c7ccccc7)cc6)cc5c4c3s2)cc1.
What is the InChIKey of 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline?
The InChIKey is VXGRGDMJVNFERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N2S2/c1-4-14-40(15-5-1)47-33-34-48(51-22-11-10-21-50(47)51)42-26-31-46(32-27-42)61(54-23-13-12-20-49(54)41-16-6-2-7-17-41)45-29-24-39(25-30-45)44-28-36-55-52(38-44)57-56(62-55)37-35-53-58(57)63-59(60-53)43-18-8-3-9-19-43/h1-38H.
What are the key properties of 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline?
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline has a molecular weight of 839.10 g/mol, XLogP of 17.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-yl)phenyl]-N-[4-(4-phenylnaphthalen-1-yl)phenyl]aniline is sourced from PubChem (CID 171411318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).