N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine

C49H30N2OS2 — CID 171411343

IUPACN-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4oc4ccccc45)c3)c3ccc4c(c3)sc3ccc5sc(-c6ccccc6)nc5c34)cc2)cc1
InChIInChI=1S/C49H30N2OS2/c1-3-11-31(12-4-1)32-21-23-35(24-22-32)51(36-16-9-15-34(29-36)38-18-10-19-40-39-17-7-8-20-42(39)52-48(38)40)37-25-26-41-45(30-37)53-43-27-28-44-47(46(41)43)50-49(54-44)33-13-5-2-6-14-33/h1-30H
InChIKeyVDAZKILOFTZWQL-UHFFFAOYSA-N
MW726.93 g/mol
LogP15.03
Rot. Bonds6

About N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine

N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine (PubChem CID 171411343) has the molecular formula C49H30N2OS2 and a molecular weight of 726.93 g/mol. Its IUPAC name is N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine.

Molecular Properties

Compound NameN-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
PubChem CID171411343
Molecular FormulaC49H30N2OS2
Molecular Weight726.93 g/mol
Exact Mass726.18
IUPAC NameN-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
SMILESc1ccc(-c2ccc(N(c3cccc(-c4cccc5c4oc4ccccc45)c3)c3ccc4c(c3)sc3ccc5sc(-c6ccccc6)nc5c34)cc2)cc1
InChIInChI=1S/C49H30N2OS2/c1-3-11-31(12-4-1)32-21-23-35(24-22-32)51(36-16-9-15-34(29-36)38-18-10-19-40-39-17-7-8-20-42(39)52-48(38)40)37-25-26-41-45(30-37)53-43-27-28-44-47(46(41)43)50-49(54-44)33-13-5-2-6-14-33/h1-30H
InChIKeyVDAZKILOFTZWQL-UHFFFAOYSA-N
XLogP15.03
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.93
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411656
3-dibenzofuran-4-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411885
N-(4-dibenzofuran-4-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]aniline
CID 171411617
N-dibenzofuran-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411564
N-(3-dibenzofuran-4-ylphenyl)-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039767
6-N,18-N-bis(4-dibenzofuran-4-ylphenyl)-6-N,18-N-diphenyl-9,21-dithiahexacyclo[11.11.0.02,10.03,8.014,22.015,20]tetracosa-1(13),2(10),3(8),4,6,11,14(22),15(20),16,18,23-undecaene-6,18-diamine
CID 162475631
N-(4-dibenzofuran-4-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzothiol-2-amine
CID 170039350
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
8-(6-dibenzofuran-3-yldibenzofuran-2-yl)-N-phenyl-N-(3-phenylphenyl)dibenzothiophen-3-amine
CID 174244859
N-(4-dibenzofuran-4-ylphenyl)-N-(3-dibenzothiophen-1-ylphenyl)naphthalen-2-amine
CID 170676864
3-dibenzofuran-4-yl-N,N-bis[4-(4-phenylphenyl)phenyl]aniline
CID 59136968
N-dibenzofuran-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 171411304

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine?
The IUPAC name of N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine (CID 171411343) is N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine.
What is the SMILES notation for N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine?
The canonical SMILES for N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine is c1ccc(-c2ccc(N(c3cccc(-c4cccc5c4oc4ccccc45)c3)c3ccc4c(c3)sc3ccc5sc(-c6ccccc6)nc5c34)cc2)cc1.
What is the InChIKey of N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine?
The InChIKey is VDAZKILOFTZWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2OS2/c1-3-11-31(12-4-1)32-21-23-35(24-22-32)51(36-16-9-15-34(29-36)38-18-10-19-40-39-17-7-8-20-42(39)52-48(38)40)37-25-26-41-45(30-37)53-43-27-28-44-47(46(41)43)50-49(54-44)33-13-5-2-6-14-33/h1-30H.
What are the key properties of N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine?
N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine has a molecular weight of 726.93 g/mol, XLogP of 15.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine is sourced from PubChem (CID 171411343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).