9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine

C43H24N2O2S2 — CID 177082408

IUPAC9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
SMILESc1ccc2oc(-c3cccc4oc5cc(N(c6ccc7sc8ccccc8c7c6)c6ccc7sc8ccccc8c7c6)ccc5c34)nc2c1
InChIInChI=1S/C43H24N2O2S2/c1-5-14-38-28(8-1)32-22-25(17-20-40(32)48-38)45(26-18-21-41-33(23-26)29-9-2-6-15-39(29)49-41)27-16-19-30-37(24-27)46-36-13-7-10-31(42(30)36)43-44-34-11-3-4-12-35(34)47-43/h1-24H
InChIKeyXRPKFFKVERWDNQ-UHFFFAOYSA-N
MW664.81 g/mol
LogP13.60
Rot. Bonds4

About 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine

9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine (PubChem CID 177082408) has the molecular formula C43H24N2O2S2 and a molecular weight of 664.81 g/mol. Its IUPAC name is 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine.

Molecular Properties

Compound Name9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
PubChem CID177082408
Molecular FormulaC43H24N2O2S2
Molecular Weight664.81 g/mol
Exact Mass664.13
IUPAC Name9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
SMILESc1ccc2oc(-c3cccc4oc5cc(N(c6ccc7sc8ccccc8c7c6)c6ccc7sc8ccccc8c7c6)ccc5c34)nc2c1
InChIInChI=1S/C43H24N2O2S2/c1-5-14-38-28(8-1)32-22-25(17-20-40(32)48-38)45(26-18-21-41-33(23-26)29-9-2-6-15-39(29)49-41)27-16-19-30-37(24-27)46-36-13-7-10-31(42(30)36)43-44-34-11-3-4-12-35(34)47-43/h1-24H
InChIKeyXRPKFFKVERWDNQ-UHFFFAOYSA-N
XLogP13.60
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.81
LogP ≤ 513.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 177081805
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-2-yldibenzofuran-3-amine
CID 177081402
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 177082052
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-dibenzofuran-3-yldibenzofuran-2-amine
CID 177082383
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 177081370
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-3-yl-N-(8-phenylnaphthalen-2-yl)dibenzofuran-3-amine
CID 177081939
9-benzo[f][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-3-yl-N-phenyldibenzofuran-3-amine
CID 177081698
9-benzo[g][1,3]benzoxazol-2-yl-N-naphthalen-2-yl-N-naphtho[2,1-b][1]benzothiol-10-yldibenzofuran-3-amine
CID 177082460
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine
CID 177082079
9-benzo[g][1,3]benzoxazol-2-yl-N-naphtho[2,3-b][1]benzothiol-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 177082149
9-[4-(1,3-benzoxazol-2-yl)phenyl]-N,N-bis(4-phenylphenyl)dibenzofuran-3-amine
CID 171754195

Frequently Asked Questions

What is the IUPAC name of 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine?
The IUPAC name of 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine (CID 177082408) is 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine.
What is the SMILES notation for 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine?
The canonical SMILES for 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine is c1ccc2oc(-c3cccc4oc5cc(N(c6ccc7sc8ccccc8c7c6)c6ccc7sc8ccccc8c7c6)ccc5c34)nc2c1.
What is the InChIKey of 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine?
The InChIKey is XRPKFFKVERWDNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N2O2S2/c1-5-14-38-28(8-1)32-22-25(17-20-40(32)48-38)45(26-18-21-41-33(23-26)29-9-2-6-15-39(29)49-41)27-16-19-30-37(24-27)46-36-13-7-10-31(42(30)36)43-44-34-11-3-4-12-35(34)47-43/h1-24H.
What are the key properties of 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine?
9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine has a molecular weight of 664.81 g/mol, XLogP of 13.60, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine is sourced from PubChem (CID 177082408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).