N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine

C43H26N2S3 — CID 171412035

IUPACN-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine
SMILESc1ccc(-c2nc3cc(N(c4ccccc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4sc5ccccc5c4c3s2)cc1
InChIInChI=1S/C43H26N2S3/c1-3-12-28(13-4-1)43-44-35-26-36(42-39(41(35)48-43)34-17-8-10-21-38(34)47-42)45(29-14-5-2-6-15-29)30-24-22-27(23-25-30)31-18-11-19-33-32-16-7-9-20-37(32)46-40(31)33/h1-26H
InChIKeyNWXPDANFDHZMFE-UHFFFAOYSA-N
MW666.90 g/mol
LogP13.84
Rot. Bonds5

About N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine

N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine (PubChem CID 171412035) has the molecular formula C43H26N2S3 and a molecular weight of 666.90 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine
PubChem CID171412035
Molecular FormulaC43H26N2S3
Molecular Weight666.90 g/mol
Exact Mass666.13
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine
SMILESc1ccc(-c2nc3cc(N(c4ccccc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4sc5ccccc5c4c3s2)cc1
InChIInChI=1S/C43H26N2S3/c1-3-12-28(13-4-1)43-44-35-26-36(42-39(41(35)48-43)34-17-8-10-21-38(34)47-42)45(29-14-5-2-6-15-29)30-24-22-27(23-25-30)31-18-11-19-33-32-16-7-9-20-37(32)46-40(31)33/h1-26H
InChIKeyNWXPDANFDHZMFE-UHFFFAOYSA-N
XLogP13.84
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.90
LogP ≤ 513.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-4-yl)phenyl]aniline
CID 171456288
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[2,3-g][1,3]benzoxazol-5-amine
CID 171411809
4-dibenzothiophen-4-yl-N-(4-dibenzothiophen-4-ylphenyl)-N-phenylaniline
CID 59022081
3-N-(4-dibenzothiophen-4-ylphenyl)-1-N,1-N-diphenyl-3-N-[4-(4-phenylphenyl)phenyl]benzene-1,3-diamine
CID 146579378
2-[3-(N-(4-dibenzothiophen-4-ylphenyl)anilino)phenyl]-N,N-diphenylaniline
CID 167086686
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)aniline
CID 90263900
4-dibenzothiophen-4-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline;4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-[N-(4-dibenzothiophen-4-ylphenyl)-4-[4-(N-phenylanilino)phenyl]anilino]phenyl]anilino]phenyl]-N,N-diphenylaniline
CID 158485457
N,N-bis(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 147438936
4-(4-dibenzothiophen-4-ylphenyl)-N-[4-[4-(N-[4-(4-dibenzothiophen-4-ylphenyl)phenyl]anilino)phenyl]phenyl]-N-phenylaniline
CID 59022057
N-(4-dibenzothiophen-4-ylphenyl)-6-phenyl-N-[4-(4-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 167396867
N-(4-dibenzothiophen-4-ylphenyl)-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 118405906
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-amine
CID 171411535

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine (CID 171412035) is N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine is c1ccc(-c2nc3cc(N(c4ccccc4)c4ccc(-c5cccc6c5sc5ccccc56)cc4)c4sc5ccccc5c4c3s2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine?
The InChIKey is NWXPDANFDHZMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2S3/c1-3-12-28(13-4-1)43-44-35-26-36(42-39(41(35)48-43)34-17-8-10-21-38(34)47-42)45(29-14-5-2-6-15-29)30-24-22-27(23-25-30)31-18-11-19-33-32-16-7-9-20-37(32)46-40(31)33/h1-26H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine?
N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine has a molecular weight of 666.90 g/mol, XLogP of 13.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-dibenzothiophen-4-ylphenyl)-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-5-amine is sourced from PubChem (CID 171412035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).