N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine

C49H30N2O2S — CID 171411486

IUPACN-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5oc(-c6ccccc6)nc5c5c4sc4ccccc45)cc3)c3ccc4oc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-12-31(13-4-1)34-16-11-17-36(28-34)51(37-26-27-43-41(29-37)38-18-7-9-20-42(38)52-43)35-24-22-32(23-25-35)40-30-44-47(50-49(53-44)33-14-5-2-6-15-33)46-39-19-8-10-21-45(39)54-48(40)46/h1-30H
InChIKeyNKPMRRYLKHZDLC-UHFFFAOYSA-N
MW710.86 g/mol
LogP14.57
Rot. Bonds6

About N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine

N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine (PubChem CID 171411486) has the molecular formula C49H30N2O2S and a molecular weight of 710.86 g/mol. Its IUPAC name is N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine
PubChem CID171411486
Molecular FormulaC49H30N2O2S
Molecular Weight710.86 g/mol
Exact Mass710.20
IUPAC NameN-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cc5oc(-c6ccccc6)nc5c5c4sc4ccccc45)cc3)c3ccc4oc5ccccc5c4c3)c2)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-12-31(13-4-1)34-16-11-17-36(28-34)51(37-26-27-43-41(29-37)38-18-7-9-20-42(38)52-43)35-24-22-32(23-25-35)40-30-44-47(50-49(53-44)33-14-5-2-6-15-33)46-39-19-8-10-21-45(39)54-48(40)46/h1-30H
InChIKeyNKPMRRYLKHZDLC-UHFFFAOYSA-N
XLogP14.57
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.86
LogP ≤ 514.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]dibenzofuran-3-amine
CID 171411740
3-dibenzothiophen-4-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167123440
2-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 171411790
4-N-dibenzofuran-2-yl-6-N,6-N,2-triphenyl-4-N-(3-phenylphenyl)-1,3-benzoxazole-4,6-diamine
CID 170247586
N-(4-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177119498
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-[4-(4-phenylphenyl)phenyl]aniline
CID 118428221
3-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-4-ylphenyl)aniline
CID 118428297
N-dibenzofuran-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123474
N-(3-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[1,2-e][1,3]benzoxazol-9-amine
CID 174319290
N-(4-dibenzofuran-2-ylphenyl)-3-dibenzothiophen-4-yl-N-(3-dibenzothiophen-4-ylphenyl)aniline
CID 118428359
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-dibenzofuran-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167124585

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine?
The IUPAC name of N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine (CID 171411486) is N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine.
What is the SMILES notation for N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine?
The canonical SMILES for N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine is c1ccc(-c2cccc(N(c3ccc(-c4cc5oc(-c6ccccc6)nc5c5c4sc4ccccc45)cc3)c3ccc4oc5ccccc5c4c3)c2)cc1.
What is the InChIKey of N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine?
The InChIKey is NKPMRRYLKHZDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2S/c1-3-12-31(13-4-1)34-16-11-17-36(28-34)51(37-26-27-43-41(29-37)38-18-7-9-20-42(38)52-43)35-24-22-32(23-25-35)40-30-44-47(50-49(53-44)33-14-5-2-6-15-33)46-39-19-8-10-21-45(39)54-48(40)46/h1-30H.
What are the key properties of N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine?
N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine has a molecular weight of 710.86 g/mol, XLogP of 14.57, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenyl-[1]benzothiolo[3,2-e][1,3]benzoxazol-5-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-2-amine is sourced from PubChem (CID 171411486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).