N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine

C49H28N2O2S2 — CID 167123703

IUPACN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2nc3ccc4oc5ccc(-c6ccc(N(c7ccc8c(c7)sc7ccccc78)c7ccc8sc9ccccc9c8c7)cc6)cc5c4c3o2)cc1
InChIInChI=1S/C49H28N2O2S2/c1-2-8-30(9-3-1)49-50-40-22-24-42-47(48(40)53-49)39-26-31(16-23-41(39)52-42)29-14-17-32(18-15-29)51(33-20-25-45-38(27-33)36-11-5-7-13-44(36)54-45)34-19-21-37-35-10-4-6-12-43(35)55-46(37)28-34/h1-28H
InChIKeyNUERBJXTYYZAOD-UHFFFAOYSA-N
MW740.91 g/mol
LogP15.27
Rot. Bonds5

About N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine

N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine (PubChem CID 167123703) has the molecular formula C49H28N2O2S2 and a molecular weight of 740.91 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
PubChem CID167123703
Molecular FormulaC49H28N2O2S2
Molecular Weight740.91 g/mol
Exact Mass740.16
IUPAC NameN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
SMILESc1ccc(-c2nc3ccc4oc5ccc(-c6ccc(N(c7ccc8c(c7)sc7ccccc78)c7ccc8sc9ccccc9c8c7)cc6)cc5c4c3o2)cc1
InChIInChI=1S/C49H28N2O2S2/c1-2-8-30(9-3-1)49-50-40-22-24-42-47(48(40)53-49)39-26-31(16-23-41(39)52-42)29-14-17-32(18-15-29)51(33-20-25-45-38(27-33)36-11-5-7-13-44(36)54-45)34-19-21-37-35-10-4-6-12-43(35)55-46(37)28-34/h1-28H
InChIKeyNUERBJXTYYZAOD-UHFFFAOYSA-N
XLogP15.27
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.91
LogP ≤ 515.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-2-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-amine
CID 167125302
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine
CID 167124823
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 162702037
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]-4-(4-phenylphenyl)aniline
CID 167123049
3-dibenzothiophen-1-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167124820
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 170395497
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167124553
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731
N-phenyl-N-[4-(2-phenyl-[1]benzothiolo[3,2-f][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
CID 171455633

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine (CID 167123703) is N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine is c1ccc(-c2nc3ccc4oc5ccc(-c6ccc(N(c7ccc8c(c7)sc7ccccc78)c7ccc8sc9ccccc9c8c7)cc6)cc5c4c3o2)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine?
The InChIKey is NUERBJXTYYZAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2O2S2/c1-2-8-30(9-3-1)49-50-40-22-24-42-47(48(40)53-49)39-26-31(16-23-41(39)52-42)29-14-17-32(18-15-29)51(33-20-25-45-38(27-33)36-11-5-7-13-44(36)54-45)34-19-21-37-35-10-4-6-12-43(35)55-46(37)28-34/h1-28H.
What are the key properties of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine?
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine has a molecular weight of 740.91 g/mol, XLogP of 15.27, 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]benzofuro[2,3-g][1,3]benzoxazol-9-yl)phenyl]dibenzothiophen-3-amine is sourced from PubChem (CID 167123703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).