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

C49H30N2O2S — CID 177081805

IUPAC9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)oc4cccc(-c6nc7ccccc7o6)c45)c4ccc5c(c4)sc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C49H30N2O2S/c1-2-9-31(10-3-1)32-17-19-33(20-18-32)34-21-23-35(24-22-34)51(37-25-27-39-38-11-4-7-16-46(38)54-47(39)30-37)36-26-28-40-45(29-36)52-44-15-8-12-41(48(40)44)49-50-42-13-5-6-14-43(42)53-49/h1-30H
InChIKeyOQORYXLDMFDXAN-UHFFFAOYSA-N
MW710.86 g/mol
LogP14.57
Rot. Bonds6

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

9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine (PubChem CID 177081805) has the molecular formula C49H30N2O2S and a molecular weight of 710.86 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound Name9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
PubChem CID177081805
Molecular FormulaC49H30N2O2S
Molecular Weight710.86 g/mol
Exact Mass710.20
IUPAC Name9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
SMILESc1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)oc4cccc(-c6nc7ccccc7o6)c45)c4ccc5c(c4)sc4ccccc45)cc3)cc2)cc1
InChIInChI=1S/C49H30N2O2S/c1-2-9-31(10-3-1)32-17-19-33(20-18-32)34-21-23-35(24-22-34)51(37-25-27-39-38-11-4-7-16-46(38)54-47(39)30-37)36-26-28-40-45(29-36)52-44-15-8-12-41(48(40)44)49-50-42-13-5-6-14-43(42)53-49/h1-30H
InChIKeyOQORYXLDMFDXAN-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

9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
CID 177082408
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-naphthalen-1-yldibenzofuran-3-amine
CID 177081610
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 177082052
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 171754195
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 177081402
4-[9-(1,3-benzoxazol-2-yl)dibenzofuran-3-yl]-N,N-diphenylaniline
CID 177081739
N-[4-(2-phenyl-1,3-benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 176785597
N-[8-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 175613470
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 167123231
9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine
CID 177081698
9-(1,3-benzoxazol-2-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)dibenzofuran-2-amine
CID 177081472
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 177081277

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine?
The IUPAC name of 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine (CID 177081805) is 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(c4)oc4cccc(-c6nc7ccccc7o6)c45)c4ccc5c(c4)sc4ccccc45)cc3)cc2)cc1.
What is the InChIKey of 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine?
The InChIKey is OQORYXLDMFDXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2O2S/c1-2-9-31(10-3-1)32-17-19-33(20-18-32)34-21-23-35(24-22-34)51(37-25-27-39-38-11-4-7-16-46(38)54-47(39)30-37)36-26-28-40-45(29-36)52-44-15-8-12-41(48(40)44)49-50-42-13-5-6-14-43(42)53-49/h1-30H.
What are the key properties of 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine?
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-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 9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 177081805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).