N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine

C49H30N2OS2 — CID 171412044

IUPACN-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine
SMILESc1ccc(-c2nc3ccc4sc5c(N(c6ccc(-c7ccccc7)c(-c7ccccc7)c6)c6ccc7oc8ccccc8c7c6)cccc5c4c3s2)cc1
InChIInChI=1S/C49H30N2OS2/c1-4-13-31(14-5-1)36-25-23-34(29-39(36)32-15-6-2-7-16-32)51(35-24-27-44-40(30-35)37-19-10-11-22-43(37)52-44)42-21-12-20-38-46-45(53-47(38)42)28-26-41-48(46)54-49(50-41)33-17-8-3-9-18-33/h1-30H
InChIKeyLBIVTCKQUUABMW-UHFFFAOYSA-N
MW726.93 g/mol
LogP15.03
Rot. Bonds6

About N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine

N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine (PubChem CID 171412044) has the molecular formula C49H30N2OS2 and a molecular weight of 726.93 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine.

Molecular Properties

Compound NameN-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine
PubChem CID171412044
Molecular FormulaC49H30N2OS2
Molecular Weight726.93 g/mol
Exact Mass726.18
IUPAC NameN-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine
SMILESc1ccc(-c2nc3ccc4sc5c(N(c6ccc(-c7ccccc7)c(-c7ccccc7)c6)c6ccc7oc8ccccc8c7c6)cccc5c4c3s2)cc1
InChIInChI=1S/C49H30N2OS2/c1-4-13-31(14-5-1)36-25-23-34(29-39(36)32-15-6-2-7-16-32)51(35-24-27-44-40(30-35)37-19-10-11-22-43(37)52-44)42-21-12-20-38-46-45(53-47(38)42)28-26-41-48(46)54-49(50-41)33-17-8-3-9-18-33/h1-30H
InChIKeyLBIVTCKQUUABMW-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

N-dibenzofuran-2-yl-2-phenyl-N-(2-phenylphenyl)naphtho[2,1-g][1,3]benzothiazol-10-amine
CID 171607722
N-dibenzofuran-1-yl-N,2-diphenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-9-amine
CID 171411295
N,N-di(dibenzofuran-2-yl)-2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
CID 167124156
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-8-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 167124248
N-(3,4-diphenylphenyl)-N-naphtho[2,1-b][1]benzothiol-4-yldibenzofuran-2-amine
CID 170040658
N-dibenzofuran-4-yl-N,2-diphenyl-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
CID 167124154
N-dibenzofuran-2-yl-N,2,7-triphenylnaphtho[2,1-g][1,3]benzothiazol-10-amine
CID 177113018
N-(3-naphthalen-1-yl-4-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-9-amine
CID 170396079
N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)naphtho[2,1-b][1]benzofuran-4-amine
CID 170032999
N-(4-naphthalen-1-yl-3-phenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzothiazol-8-amine
CID 167123529
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzothiazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 163531412
N-chrysen-1-yl-N-(3,4-diphenylphenyl)dibenzofuran-2-amine
CID 170138112

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine?
The IUPAC name of N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine (CID 171412044) is N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine.
What is the SMILES notation for N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine?
The canonical SMILES for N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine is c1ccc(-c2nc3ccc4sc5c(N(c6ccc(-c7ccccc7)c(-c7ccccc7)c6)c6ccc7oc8ccccc8c7c6)cccc5c4c3s2)cc1.
What is the InChIKey of N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine?
The InChIKey is LBIVTCKQUUABMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2OS2/c1-4-13-31(14-5-1)36-25-23-34(29-39(36)32-15-6-2-7-16-32)51(35-24-27-44-40(30-35)37-19-10-11-22-43(37)52-44)42-21-12-20-38-46-45(53-47(38)42)28-26-41-48(46)54-49(50-41)33-17-8-3-9-18-33/h1-30H.
What are the key properties of N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine?
N-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-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-dibenzofuran-2-yl-N-(3,4-diphenylphenyl)-2-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazol-7-amine is sourced from PubChem (CID 171412044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).