4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine

C40H25N3OS — CID 90076209

IUPAC4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine
SMILESc1ccc(N(c2ccccc2)c2nccc(-c3ccc4sc5c(-c6ccc7c(c6)oc6ccccc67)cccc5c4c3)n2)cc1
InChIInChI=1S/C40H25N3OS/c1-3-10-28(11-4-1)43(29-12-5-2-6-13-29)40-41-23-22-35(42-40)27-19-21-38-34(24-27)33-16-9-15-30(39(33)45-38)26-18-20-32-31-14-7-8-17-36(31)44-37(32)25-26/h1-25H
InChIKeyWTYXLMOAKPFSSK-UHFFFAOYSA-N
MW595.73 g/mol
LogP11.55
Rot. Bonds5

About 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine

4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine (PubChem CID 90076209) has the molecular formula C40H25N3OS and a molecular weight of 595.73 g/mol. Its IUPAC name is 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine.

Molecular Properties

Compound Name4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine
PubChem CID90076209
Molecular FormulaC40H25N3OS
Molecular Weight595.73 g/mol
Exact Mass595.17
IUPAC Name4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine
SMILESc1ccc(N(c2ccccc2)c2nccc(-c3ccc4sc5c(-c6ccc7c(c6)oc6ccccc67)cccc5c4c3)n2)cc1
InChIInChI=1S/C40H25N3OS/c1-3-10-28(11-4-1)43(29-12-5-2-6-13-29)40-41-23-22-35(42-40)27-19-21-38-34(24-27)33-16-9-15-30(39(33)45-38)26-18-20-32-31-14-7-8-17-36(31)44-37(32)25-26/h1-25H
InChIKeyWTYXLMOAKPFSSK-UHFFFAOYSA-N
XLogP11.55
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.73
LogP ≤ 511.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine?
The IUPAC name of 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine (CID 90076209) is 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine.
What is the SMILES notation for 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine?
The canonical SMILES for 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine is c1ccc(N(c2ccccc2)c2nccc(-c3ccc4sc5c(-c6ccc7c(c6)oc6ccccc67)cccc5c4c3)n2)cc1.
What is the InChIKey of 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine?
The InChIKey is WTYXLMOAKPFSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H25N3OS/c1-3-10-28(11-4-1)43(29-12-5-2-6-13-29)40-41-23-22-35(42-40)27-19-21-38-34(24-27)33-16-9-15-30(39(33)45-38)26-18-20-32-31-14-7-8-17-36(31)44-37(32)25-26/h1-25H.
What are the key properties of 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine?
4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine has a molecular weight of 595.73 g/mol, XLogP of 11.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-dibenzofuran-3-yldibenzothiophen-2-yl)-N,N-diphenylpyrimidin-2-amine is sourced from PubChem (CID 90076209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).