N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine

C49H28N2O3S — CID 171456571

IUPACN-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2nc3cc4c(sc5ccccc54)c(-c4ccc(N(c5ccc6c(c5)oc5ccccc56)c5ccc6c(c5)oc5ccccc56)cc4)c3o2)cc1
InChIInChI=1S/C49H28N2O3S/c1-2-10-30(11-3-1)49-50-40-28-39-38-14-6-9-17-45(38)55-48(39)46(47(40)54-49)29-18-20-31(21-19-29)51(32-22-24-36-34-12-4-7-15-41(34)52-43(36)26-32)33-23-25-37-35-13-5-8-16-42(35)53-44(37)27-33/h1-28H
InChIKeyGSDATVFJZUJDEG-UHFFFAOYSA-N
MW724.84 g/mol
LogP14.80
Rot. Bonds5

About N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine

N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine (PubChem CID 171456571) has the molecular formula C49H28N2O3S and a molecular weight of 724.84 g/mol. Its IUPAC name is N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine
PubChem CID171456571
Molecular FormulaC49H28N2O3S
Molecular Weight724.84 g/mol
Exact Mass724.18
IUPAC NameN-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2nc3cc4c(sc5ccccc54)c(-c4ccc(N(c5ccc6c(c5)oc5ccccc56)c5ccc6c(c5)oc5ccccc56)cc4)c3o2)cc1
InChIInChI=1S/C49H28N2O3S/c1-2-10-30(11-3-1)49-50-40-28-39-38-14-6-9-17-45(38)55-48(39)46(47(40)54-49)29-18-20-31(21-19-29)51(32-22-24-36-34-12-4-7-15-41(34)52-43(36)26-32)33-23-25-37-35-13-5-8-16-42(35)53-44(37)27-33/h1-28H
InChIKeyGSDATVFJZUJDEG-UHFFFAOYSA-N
XLogP14.80
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.84
LogP ≤ 514.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[2,3-f][1,3]benzothiazol-10-yl)phenyl]dibenzofuran-3-amine
CID 171455958
N-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-yl)phenyl]aniline
CID 167127935
4-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167129252
N-dibenzofuran-3-yl-N-dibenzothiophen-2-yl-2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
CID 167129313
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-3-amine
CID 171455606
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 167123231
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]dibenzothiophen-3-amine
CID 167123026
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)naphthalen-2-amine
CID 167128971
N,N-di(dibenzofuran-3-yl)-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167125004
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)dibenzofuran-3-amine
CID 129119904
N,N-bis[4-(2-phenyl-1,3-benzoxazol-6-yl)phenyl]dibenzofuran-3-amine
CID 170716713
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167125302

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine (CID 171456571) is N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine is c1ccc(-c2nc3cc4c(sc5ccccc54)c(-c4ccc(N(c5ccc6c(c5)oc5ccccc56)c5ccc6c(c5)oc5ccccc56)cc4)c3o2)cc1.
What is the InChIKey of N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine?
The InChIKey is GSDATVFJZUJDEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2O3S/c1-2-10-30(11-3-1)49-50-40-28-39-38-14-6-9-17-45(38)55-48(39)46(47(40)54-49)29-18-20-31(21-19-29)51(32-22-24-36-34-12-4-7-15-41(34)52-43(36)26-32)33-23-25-37-35-13-5-8-16-42(35)53-44(37)27-33/h1-28H.
What are the key properties of N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine?
N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 724.84 g/mol, XLogP of 14.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzofuran-3-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-10-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 171456571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).