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

C49H28N2OS3 — CID 171411363

IUPACN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2nc3c(ccc4sc5cc(-c6ccc(N(c7ccc8c(c7)oc7ccccc78)c7ccc8sc9ccccc9c8c7)cc6)ccc5c43)s2)cc1
InChIInChI=1S/C49H28N2OS3/c1-2-8-30(9-3-1)49-50-48-45(55-49)25-24-44-47(48)38-21-16-31(26-46(38)54-44)29-14-17-32(18-15-29)51(33-20-23-43-39(27-33)37-11-5-7-13-42(37)53-43)34-19-22-36-35-10-4-6-12-40(35)52-41(36)28-34/h1-28H
InChIKeyNVYIGGZHTYCNGF-UHFFFAOYSA-N
MW756.98 g/mol
LogP15.74
Rot. Bonds5

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

N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine (PubChem CID 171411363) has the molecular formula C49H28N2OS3 and a molecular weight of 756.98 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine
PubChem CID171411363
Molecular FormulaC49H28N2OS3
Molecular Weight756.98 g/mol
Exact Mass756.14
IUPAC NameN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2nc3c(ccc4sc5cc(-c6ccc(N(c7ccc8c(c7)oc7ccccc78)c7ccc8sc9ccccc9c8c7)cc6)ccc5c43)s2)cc1
InChIInChI=1S/C49H28N2OS3/c1-2-8-30(9-3-1)49-50-48-45(55-49)25-24-44-47(48)38-21-16-31(26-46(38)54-44)29-14-17-32(18-15-29)51(33-20-23-43-39(27-33)37-11-5-7-13-42(37)53-43)34-19-22-36-35-10-4-6-12-40(35)52-41(36)28-34/h1-28H
InChIKeyNVYIGGZHTYCNGF-UHFFFAOYSA-N
XLogP15.74
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.98
LogP ≤ 515.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-dibenzofuran-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411564
N-dibenzothiophen-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411554
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzothiophen-3-amine
CID 171412051
N-dibenzofuran-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzofuran-2-amine
CID 171411304
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129119904
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 171411640
N-[4-[4-(N-dibenzothiophen-2-ylanilino)phenyl]phenyl]-N-phenyldibenzothiophen-3-amine;N-(4-phenylphenyl)-N-[4-[4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]phenyl]dibenzofuran-3-amine
CID 161374051
N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129085217
2-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-2-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine
CID 146574016
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
7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(3-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzofuran-2-yl-2-N,2-N-diphenyl-7-N-(4-phenylphenyl)dibenzothiophene-2,7-diamine;7-N-dibenzothiophen-3-yl-2-N,2-N,7-N-triphenyldibenzothiophene-2,7-diamine
CID 161416288
N-(3-dibenzofuran-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-amine
CID 171411343

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine (CID 171411363) is N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine is c1ccc(-c2nc3c(ccc4sc5cc(-c6ccc(N(c7ccc8c(c7)oc7ccccc78)c7ccc8sc9ccccc9c8c7)cc6)ccc5c43)s2)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine?
The InChIKey is NVYIGGZHTYCNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2OS3/c1-2-8-30(9-3-1)49-50-48-45(55-49)25-24-44-47(48)38-21-16-31(26-46(38)54-44)29-14-17-32(18-15-29)51(33-20-23-43-39(27-33)37-11-5-7-13-42(37)53-43)34-19-22-36-35-10-4-6-12-40(35)52-41(36)28-34/h1-28H.
What are the key properties of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine?
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 756.98 g/mol, XLogP of 15.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzothiazol-8-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 171411363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).