N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine

C43H26N2O2S — CID 171755213

IUPACN-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc4c(c3)sc3ccc(-c5nc6ccccc6o5)cc34)c3ccc4oc5ccccc5c4c3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C43H26N2O2S/c1-2-8-27(9-3-1)28-14-17-30(18-15-28)45(31-20-22-39-35(25-31)33-10-4-6-12-38(33)46-39)32-19-21-34-36-24-29(16-23-41(36)48-42(34)26-32)43-44-37-11-5-7-13-40(37)47-43/h1-26H/i1D,2D,3D,8D,9D,14D,15D,17D,18D
InChIKeyJUDYWTZXHZMMAD-FNYAXSFBSA-N
MW643.81 g/mol
LogP12.90
Rot. Bonds5

About N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine

N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine (PubChem CID 171755213) has the molecular formula C43H26N2O2S and a molecular weight of 643.81 g/mol. Its IUPAC name is N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine.

Molecular Properties

Compound NameN-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
PubChem CID171755213
Molecular FormulaC43H26N2O2S
Molecular Weight643.81 g/mol
Exact Mass643.23
IUPAC NameN-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine
SMILES[2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc4c(c3)sc3ccc(-c5nc6ccccc6o5)cc34)c3ccc4oc5ccccc5c4c3)c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C43H26N2O2S/c1-2-8-27(9-3-1)28-14-17-30(18-15-28)45(31-20-22-39-35(25-31)33-10-4-6-12-38(33)46-39)32-19-21-34-36-24-29(16-23-41(36)48-42(34)26-32)43-44-37-11-5-7-13-40(37)47-43/h1-26H/i1D,2D,3D,8D,9D,14D,15D,17D,18D
InChIKeyJUDYWTZXHZMMAD-FNYAXSFBSA-N
XLogP12.90
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.81
LogP ≤ 512.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine with MolForge

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Related Compounds

N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
7-N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-N-dibenzofuran-2-yl-2-N,7-N-bis(4-phenylphenyl)phenanthrene-2,7-diamine
CID 171736391
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167123703
N-dibenzothiophen-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171456520
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 177081402
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731
9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
CID 177082408
N-[4-(1,3-benzoxazol-2-yl)phenyl]-8-chloro-N-phenyldibenzothiophen-2-amine
CID 166918342
N-dibenzothiophen-3-yl-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-6-amine
CID 171455127
N-[4-[8-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]phenyl]-N,4-diphenylaniline
CID 171754673
N-dibenzothiophen-2-yl-N-(4-naphtho[2,1-b][1]benzofuran-2-ylphenyl)dibenzothiophen-3-amine
CID 170031847
4-dibenzofuran-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline;4-dibenzothiophen-2-yl-N,N-bis(4-dibenzothiophen-2-ylphenyl)aniline
CID 157275659

Frequently Asked Questions

What is the IUPAC name of N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine?
The IUPAC name of N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine (CID 171755213) is N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine.
What is the SMILES notation for N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine?
The canonical SMILES for N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c(N(c3ccc4c(c3)sc3ccc(-c5nc6ccccc6o5)cc34)c3ccc4oc5ccccc5c4c3)c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine?
The InChIKey is JUDYWTZXHZMMAD-FNYAXSFBSA-N. The full InChI is InChI=1S/C43H26N2O2S/c1-2-8-27(9-3-1)28-14-17-30(18-15-28)45(31-20-22-39-35(25-31)33-10-4-6-12-38(33)46-39)32-19-21-34-36-24-29(16-23-41(36)48-42(34)26-32)43-44-37-11-5-7-13-40(37)47-43/h1-26H/i1D,2D,3D,8D,9D,14D,15D,17D,18D.
What are the key properties of N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine?
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine has a molecular weight of 643.81 g/mol, XLogP of 12.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]dibenzofuran-2-amine is sourced from PubChem (CID 171755213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).