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

C43H24N2O3S — CID 177082052

IUPACN-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
SMILESc1ccc2oc(-c3cccc4sc5cc(N(c6ccc7c(c6)oc6ccccc67)c6ccc7c(c6)oc6ccccc67)ccc5c34)nc2c1
InChIInChI=1S/C43H24N2O3S/c1-4-12-35-28(8-1)30-19-16-25(22-38(30)46-35)45(26-17-20-31-29-9-2-5-13-36(29)47-39(31)23-26)27-18-21-32-41(24-27)49-40-15-7-10-33(42(32)40)43-44-34-11-3-6-14-37(34)48-43/h1-24H
InChIKeyRTFJDTHSMRNWCW-UHFFFAOYSA-N
MW648.74 g/mol
LogP13.13
Rot. Bonds4

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

N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine (PubChem CID 177082052) has the molecular formula C43H24N2O3S and a molecular weight of 648.74 g/mol. Its IUPAC name is N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine.

Molecular Properties

Compound NameN-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
PubChem CID177082052
Molecular FormulaC43H24N2O3S
Molecular Weight648.74 g/mol
Exact Mass648.15
IUPAC NameN-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
SMILESc1ccc2oc(-c3cccc4sc5cc(N(c6ccc7c(c6)oc6ccccc67)c6ccc7c(c6)oc6ccccc67)ccc5c34)nc2c1
InChIInChI=1S/C43H24N2O3S/c1-4-12-35-28(8-1)30-19-16-25(22-38(30)46-35)45(26-17-20-31-29-9-2-5-13-36(29)47-39(31)23-26)27-18-21-32-41(24-27)49-40-15-7-10-33(42(32)40)43-44-34-11-3-6-14-37(34)48-43/h1-24H
InChIKeyRTFJDTHSMRNWCW-UHFFFAOYSA-N
XLogP13.13
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.74
LogP ≤ 513.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 177081277
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-dibenzofuran-2-yl-N-dibenzofuran-3-yldibenzofuran-2-amine
CID 177082383
9-(1,3-benzoxazol-2-yl)-N,N-di(dibenzothiophen-2-yl)dibenzofuran-3-amine
CID 177082408
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine
CID 177082246
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 177082409
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-3-yl-N-naphthalen-1-yldibenzofuran-3-amine
CID 177081610
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-3-yl-N-(8-phenylnaphthalen-2-yl)dibenzofuran-3-amine
CID 177081939
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-(2-phenylphenyl)dibenzofuran-3-amine
CID 177082020
9-(1,3-benzoxazol-2-yl)-N,N-diphenyl-17-oxatricyclo[8.7.0.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-13-amine
CID 171755445
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-3-yl-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 177081856

Frequently Asked Questions

What is the IUPAC name of N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine?
The IUPAC name of N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine (CID 177082052) is N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine.
What is the SMILES notation for N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine?
The canonical SMILES for N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine is c1ccc2oc(-c3cccc4sc5cc(N(c6ccc7c(c6)oc6ccccc67)c6ccc7c(c6)oc6ccccc67)ccc5c34)nc2c1.
What is the InChIKey of N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine?
The InChIKey is RTFJDTHSMRNWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H24N2O3S/c1-4-12-35-28(8-1)30-19-16-25(22-38(30)46-35)45(26-17-20-31-29-9-2-5-13-36(29)47-39(31)23-26)27-18-21-32-41(24-27)49-40-15-7-10-33(42(32)40)43-44-34-11-3-6-14-37(34)48-43/h1-24H.
What are the key properties of N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine?
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine has a molecular weight of 648.74 g/mol, XLogP of 13.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine is sourced from PubChem (CID 177082052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).