N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine

C46H27N3O2S — CID 169048376

IUPACN-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine
SMILESc1ccc(-c2nc(-c3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)c4oc5ccccc5c34)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C46H27N3O2S/c1-3-13-28(14-4-1)42-45-43(33-19-8-11-21-38(33)51-45)48-46(47-42)34-24-25-36(44-41(34)32-18-7-10-20-37(32)50-44)49(29-15-5-2-6-16-29)30-23-26-40-35(27-30)31-17-9-12-22-39(31)52-40/h1-27H
InChIKeyCKTRIOWSHBMAKQ-UHFFFAOYSA-N
MW685.81 g/mol
LogP13.45
Rot. Bonds5

About N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine

N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine (PubChem CID 169048376) has the molecular formula C46H27N3O2S and a molecular weight of 685.81 g/mol. Its IUPAC name is N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine
PubChem CID169048376
Molecular FormulaC46H27N3O2S
Molecular Weight685.81 g/mol
Exact Mass685.18
IUPAC NameN-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine
SMILESc1ccc(-c2nc(-c3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)c4oc5ccccc5c34)nc3c2oc2ccccc23)cc1
InChIInChI=1S/C46H27N3O2S/c1-3-13-28(14-4-1)42-45-43(33-19-8-11-21-38(33)51-45)48-46(47-42)34-24-25-36(44-41(34)32-18-7-10-20-37(32)50-44)49(29-15-5-2-6-16-29)30-23-26-40-35(27-30)31-17-9-12-22-39(31)52-40/h1-27H
InChIKeyCKTRIOWSHBMAKQ-UHFFFAOYSA-N
XLogP13.45
TPSA55.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.81
LogP ≤ 513.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-dibenzothiophen-2-yl-1-phenyl-N-(3-phenylphenyl)dibenzofuran-4-amine
CID 171435354
N-naphthalen-2-yl-N-phenyl-1-[4-(2-phenyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)phenyl]dibenzofuran-4-amine
CID 166974704
4-N-dibenzothiophen-2-yl-4-N-phenyl-1-N,1-N-bis(4-phenylphenyl)dibenzofuran-1,4-diamine
CID 170043743
1-(4-dibenzothiophen-1-yl-6-phenyl-1,3,5-triazin-2-yl)-N-phenyl-N-(4-phenylphenyl)dibenzofuran-4-amine
CID 166975476
N-(4-dibenzothiophen-2-ylphenyl)-1-phenyl-N-[4-(3-phenylphenyl)phenyl]dibenzofuran-4-amine
CID 171434776
N-(4-dibenzothiophen-3-ylphenyl)-1-phenyl-N-(6-phenylnaphthalen-2-yl)dibenzofuran-4-amine
CID 171435491
N-dibenzothiophen-2-yl-N-(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-6-amine
CID 170032563
N-naphthalen-2-yl-N-(4-phenylphenyl)-1-(4-phenylquinazolin-2-yl)dibenzofuran-4-amine
CID 169048382
1-[4-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-N,N-diphenyldibenzofuran-4-amine
CID 166975179
4-[4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 148739924
4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-4-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 149212477
2-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519730

Frequently Asked Questions

What is the IUPAC name of N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine?
The IUPAC name of N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine (CID 169048376) is N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine.
What is the SMILES notation for N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine?
The canonical SMILES for N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine is c1ccc(-c2nc(-c3ccc(N(c4ccccc4)c4ccc5sc6ccccc6c5c4)c4oc5ccccc5c34)nc3c2oc2ccccc23)cc1.
What is the InChIKey of N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine?
The InChIKey is CKTRIOWSHBMAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H27N3O2S/c1-3-13-28(14-4-1)42-45-43(33-19-8-11-21-38(33)51-45)48-46(47-42)34-24-25-36(44-41(34)32-18-7-10-20-37(32)50-44)49(29-15-5-2-6-16-29)30-23-26-40-35(27-30)31-17-9-12-22-39(31)52-40/h1-27H.
What are the key properties of N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine?
N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine has a molecular weight of 685.81 g/mol, XLogP of 13.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dibenzothiophen-2-yl-N-phenyl-1-(4-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)dibenzofuran-4-amine is sourced from PubChem (CID 169048376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).