N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine

C41H24N2O2S — CID 177082246

IUPACN-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine
SMILESc1ccc2cc(N(c3ccc4c(c3)sc3cccc(-c5nc6ccccc6o5)c34)c3cccc4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C41H24N2O2S/c1-2-10-26-23-27(20-19-25(26)9-1)43(34-15-7-12-30-29-11-3-5-16-35(29)44-40(30)34)28-21-22-31-38(24-28)46-37-18-8-13-32(39(31)37)41-42-33-14-4-6-17-36(33)45-41/h1-24H
InChIKeyVGTXZYHMVDWSBF-UHFFFAOYSA-N
MW608.72 g/mol
LogP12.39
Rot. Bonds4

About N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine

N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine (PubChem CID 177082246) has the molecular formula C41H24N2O2S and a molecular weight of 608.72 g/mol. Its IUPAC name is N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine.

Molecular Properties

Compound NameN-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine
PubChem CID177082246
Molecular FormulaC41H24N2O2S
Molecular Weight608.72 g/mol
Exact Mass608.16
IUPAC NameN-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine
SMILESc1ccc2cc(N(c3ccc4c(c3)sc3cccc(-c5nc6ccccc6o5)c34)c3cccc4c3oc3ccccc34)ccc2c1
InChIInChI=1S/C41H24N2O2S/c1-2-10-26-23-27(20-19-25(26)9-1)43(34-15-7-12-30-29-11-3-5-16-35(29)44-40(30)34)28-21-22-31-38(24-28)46-37-18-8-13-32(39(31)37)41-42-33-14-4-6-17-36(33)45-41/h1-24H
InChIKeyVGTXZYHMVDWSBF-UHFFFAOYSA-N
XLogP12.39
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.72
LogP ≤ 512.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-2-yl-N-naphthalen-2-yldibenzofuran-4-amine
CID 177081370
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-phenylnaphtho[1,2-b][1]benzofuran-9-amine
CID 177081277
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 177082052
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-dibenzofuran-2-yldibenzofuran-3-amine
CID 177081402
9-(1,3-benzoxazol-2-yl)-N-dibenzothiophen-2-yl-N-(3-naphthalen-2-ylphenyl)dibenzofuran-4-amine
CID 177082079
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-4-yl-N-(5-phenylnaphthalen-2-yl)dibenzofuran-3-amine
CID 177081573
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-3-yl-N-(4-naphthalen-2-ylphenyl)dibenzofuran-4-amine
CID 177081808
9-(1,3-benzoxazol-2-yl)-N-dibenzofuran-2-yl-N-(7-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 177081945
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-(4-naphthalen-2-ylphenyl)-N-phenyldibenzofuran-4-amine
CID 177082253
9-(1,3-benzoxazol-2-yl)-N-(4-naphthalen-2-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 177082451

Frequently Asked Questions

What is the IUPAC name of N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine?
The IUPAC name of N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine (CID 177082246) is N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine.
What is the SMILES notation for N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine?
The canonical SMILES for N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine is c1ccc2cc(N(c3ccc4c(c3)sc3cccc(-c5nc6ccccc6o5)c34)c3cccc4c3oc3ccccc34)ccc2c1.
What is the InChIKey of N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine?
The InChIKey is VGTXZYHMVDWSBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H24N2O2S/c1-2-10-26-23-27(20-19-25(26)9-1)43(34-15-7-12-30-29-11-3-5-16-35(29)44-40(30)34)28-21-22-31-38(24-28)46-37-18-8-13-32(39(31)37)41-42-33-14-4-6-17-36(33)45-41/h1-24H.
What are the key properties of N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine?
N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine has a molecular weight of 608.72 g/mol, XLogP of 12.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-(1,3-benzoxazol-2-yl)dibenzothiophen-3-yl]-N-naphthalen-2-yldibenzofuran-4-amine is sourced from PubChem (CID 177082246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).