N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine

C49H28N2O2S2 — CID 170395497

IUPACN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2nc3ccc4oc5c(-c6ccc(N(c7ccc8sc9ccccc9c8c7)c7ccc8sc9ccccc9c8c7)cc6)cccc5c4c3o2)cc1
InChIInChI=1S/C49H28N2O2S2/c1-2-9-30(10-3-1)49-50-40-23-24-41-46(48(40)53-49)37-14-8-13-34(47(37)52-41)29-17-19-31(20-18-29)51(32-21-25-44-38(27-32)35-11-4-6-15-42(35)54-44)33-22-26-45-39(28-33)36-12-5-7-16-43(36)55-45/h1-28H
InChIKeySQYAJIHCOQKVRK-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-7-yl)phenyl]dibenzothiophen-2-amine

N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine (PubChem CID 170395497) 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-7-yl)phenyl]dibenzothiophen-2-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine
PubChem CID170395497
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-7-yl)phenyl]dibenzothiophen-2-amine
SMILESc1ccc(-c2nc3ccc4oc5c(-c6ccc(N(c7ccc8sc9ccccc9c8c7)c7ccc8sc9ccccc9c8c7)cc6)cccc5c4c3o2)cc1
InChIInChI=1S/C49H28N2O2S2/c1-2-9-30(10-3-1)49-50-40-23-24-41-46(48(40)53-49)37-14-8-13-34(47(37)52-41)29-17-19-31(20-18-29)51(32-21-25-44-38(27-32)35-11-4-6-15-42(35)54-44)33-22-26-45-39(28-33)36-12-5-7-16-43(36)55-45/h1-28H
InChIKeySQYAJIHCOQKVRK-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

4-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167122967
N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176785597
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]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-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 167123231
N-[4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 162702037
N-(4-dibenzothiophen-2-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-3-amine
CID 168804904
N-(4-dibenzothiophen-2-ylphenyl)-4-(6-phenyldibenzofuran-2-yl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 168804879
N-dibenzothiophen-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473862
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-phenyl-N-[4-[5-(2-phenyl-1,3-benzoxazol-7-yl)naphtho[1,2-b][1]benzofuran-9-yl]phenyl]dibenzothiophen-2-amine
CID 171754872

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-7-yl)phenyl]dibenzothiophen-2-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine (CID 170395497) is N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine is c1ccc(-c2nc3ccc4oc5c(-c6ccc(N(c7ccc8sc9ccccc9c8c7)c7ccc8sc9ccccc9c8c7)cc6)cccc5c4c3o2)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine?
The InChIKey is SQYAJIHCOQKVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2O2S2/c1-2-9-30(10-3-1)49-50-40-23-24-41-46(48(40)53-49)37-14-8-13-34(47(37)52-41)29-17-19-31(20-18-29)51(32-21-25-44-38(27-32)35-11-4-6-15-42(35)54-44)33-22-26-45-39(28-33)36-12-5-7-16-43(36)55-45/h1-28H.
What are the key properties of N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-amine?
N-dibenzothiophen-2-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-7-yl)phenyl]dibenzothiophen-2-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-7-yl)phenyl]dibenzothiophen-2-amine is sourced from PubChem (CID 170395497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).