N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine

C49H30N2O2S — CID 167129750

IUPACN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4c(c3)oc3cc5nc(-c6ccccc6)oc5cc34)c2)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-11-31(12-4-1)34-15-9-16-36(27-34)51(35-23-21-32(22-24-35)38-18-10-19-41-40-17-7-8-20-47(40)54-48(38)41)37-25-26-39-42-29-46-43(30-45(42)52-44(39)28-37)50-49(53-46)33-13-5-2-6-14-33/h1-30H
InChIKeyPDQSZGRJGDUTTF-UHFFFAOYSA-N
MW710.86 g/mol
LogP14.57
Rot. Bonds6

About N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine

N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine (PubChem CID 167129750) has the molecular formula C49H30N2O2S and a molecular weight of 710.86 g/mol. Its IUPAC name is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine.

Molecular Properties

Compound NameN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
PubChem CID167129750
Molecular FormulaC49H30N2O2S
Molecular Weight710.86 g/mol
Exact Mass710.20
IUPAC NameN-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4c(c3)oc3cc5nc(-c6ccccc6)oc5cc34)c2)cc1
InChIInChI=1S/C49H30N2O2S/c1-3-11-31(12-4-1)34-15-9-16-36(27-34)51(35-23-21-32(22-24-35)38-18-10-19-41-40-17-7-8-20-47(40)54-48(38)41)37-25-26-39-42-29-46-43(30-45(42)52-44(39)28-37)50-49(53-46)33-13-5-2-6-14-33/h1-30H
InChIKeyPDQSZGRJGDUTTF-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-(3-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-5-amine
CID 167128475
N-phenyl-N,2-bis(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129536
N-dibenzothiophen-3-yl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]dibenzothiophen-3-amine
CID 167127731
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171455178
N-dibenzothiophen-3-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzothiolo[2,3-f][1,3]benzoxazol-7-amine
CID 171456458
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-N,2-diphenyl-[1]benzothiolo[2,3-f][1,3]benzoxazol-8-amine
CID 171456221
N-(3-dibenzothiophen-4-ylphenyl)-N-(4-naphthalen-1-ylphenyl)dibenzofuran-3-amine
CID 168767493
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
N-(4-dibenzothiophen-4-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-yl)phenyl]aniline
CID 167127935
N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 170776770

Frequently Asked Questions

What is the IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
The IUPAC name of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine (CID 167129750) is N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine.
What is the SMILES notation for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
The canonical SMILES for N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine is c1ccc(-c2cccc(N(c3ccc(-c4cccc5c4sc4ccccc45)cc3)c3ccc4c(c3)oc3cc5nc(-c6ccccc6)oc5cc34)c2)cc1.
What is the InChIKey of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
The InChIKey is PDQSZGRJGDUTTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2S/c1-3-11-31(12-4-1)34-15-9-16-36(27-34)51(35-23-21-32(22-24-35)38-18-10-19-41-40-17-7-8-20-47(40)54-48(38)41)37-25-26-39-42-29-46-43(30-45(42)52-44(39)28-37)50-49(53-46)33-13-5-2-6-14-33/h1-30H.
What are the key properties of N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
N-(4-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-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-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine is sourced from PubChem (CID 167129750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).