N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine

C49H30N2O2S — CID 167124000

IUPACN-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccc6oc(-c7ccccc7)nc6c45)cc3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-10-31(11-4-1)32-18-23-36(24-19-32)51(40-15-9-17-45-46(40)39-14-7-8-16-44(39)54-45)37-25-20-33(21-26-37)35-22-27-38-43(30-35)52-41-28-29-42-48(47(38)41)50-49(53-42)34-12-5-2-6-13-34/h1-30H
InChIKeyZJGGOJSTQQNBML-UHFFFAOYSA-N
MW710.86 g/mol
LogP14.57
Rot. Bonds6

About N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine

N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine (PubChem CID 167124000) has the molecular formula C49H30N2O2S and a molecular weight of 710.86 g/mol. Its IUPAC name is N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
PubChem CID167124000
Molecular FormulaC49H30N2O2S
Molecular Weight710.86 g/mol
Exact Mass710.20
IUPAC NameN-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccc6oc(-c7ccccc7)nc6c45)cc3)c3cccc4sc5ccccc5c34)cc2)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-10-31(11-4-1)32-18-23-36(24-19-32)51(40-15-9-17-45-46(40)39-14-7-8-16-44(39)54-45)37-25-20-33(21-26-37)35-22-27-38-43(30-35)52-41-28-29-42-48(47(38)41)50-49(53-42)34-12-5-2-6-13-34/h1-30H
InChIKeyZJGGOJSTQQNBML-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-phenyl-N-[4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-3-yl]phenyl]dibenzothiophen-1-amine
CID 176818428
N-dibenzothiophen-1-yl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-1-amine
CID 163628831
N,2-diphenyl-N-(4-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-8-amine
CID 171724750
N-(4-naphtho[2,1-b][1]benzothiol-2-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170039057
3-naphthalen-2-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 167123274
N-dibenzofuran-3-yl-N-dibenzothiophen-3-yl-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-amine
CID 167123178
N-(4-naphthalen-1-ylphenyl)-N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-1-amine
CID 167125131
N-(4-naphtho[2,1-b][1]benzofuran-2-yl-2-phenylphenyl)-N-(4-phenylphenyl)dibenzothiophen-1-amine
CID 170126820
N-(4-naphtho[2,1-b][1]benzothiol-3-ylphenyl)-N-phenyldibenzofuran-1-amine
CID 170040172
N-dibenzothiophen-1-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzothiol-3-amine
CID 170039707
N-phenyl-N-[7-(7-phenylnaphthalen-2-yl)naphthalen-2-yl]dibenzothiophen-1-amine
CID 174255832
1-N-dibenzofuran-3-yl-7-N,7-N-diphenyl-1-N-(4-phenylphenyl)dibenzothiophene-1,7-diamine
CID 146574153

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The IUPAC name of N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine (CID 167124000) is N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine.
What is the SMILES notation for N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The canonical SMILES for N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccc5c(c4)oc4ccc6oc(-c7ccccc7)nc6c45)cc3)c3cccc4sc5ccccc5c34)cc2)cc1.
What is the InChIKey of N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
The InChIKey is ZJGGOJSTQQNBML-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2S/c1-3-10-31(11-4-1)32-18-23-36(24-19-32)51(40-15-9-17-45-46(40)39-14-7-8-16-44(39)54-45)37-25-20-33(21-26-37)35-22-27-38-43(30-35)52-41-28-29-42-48(47(38)41)50-49(53-42)34-12-5-2-6-13-34/h1-30H.
What are the key properties of N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine?
N-[4-(2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-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]benzofuro[3,2-e][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-1-amine is sourced from PubChem (CID 167124000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).