4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine

C38H22N2OS — CID 166042732

IUPAC4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4oc5c6ccccc6ccc5c34)n2)cc1
InChIInChI=1S/C38H22N2OS/c1-2-10-24(11-3-1)31-22-32(25-18-19-28-27-13-6-7-16-34(27)42-35(28)21-25)40-38(39-31)30-14-8-15-33-36(30)29-20-17-23-9-4-5-12-26(23)37(29)41-33/h1-22H
InChIKeyISIFDLCOPPVLFM-UHFFFAOYSA-N
MW554.67 g/mol
LogP10.90
Rot. Bonds3

About 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine

4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine (PubChem CID 166042732) has the molecular formula C38H22N2OS and a molecular weight of 554.67 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine
PubChem CID166042732
Molecular FormulaC38H22N2OS
Molecular Weight554.67 g/mol
Exact Mass554.15
IUPAC Name4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4oc5c6ccccc6ccc5c34)n2)cc1
InChIInChI=1S/C38H22N2OS/c1-2-10-24(11-3-1)31-22-32(25-18-19-28-27-13-6-7-16-34(27)42-35(28)21-25)40-38(39-31)30-14-8-15-33-36(30)29-20-17-23-9-4-5-12-26(23)37(29)41-33/h1-22H
InChIKeyISIFDLCOPPVLFM-UHFFFAOYSA-N
XLogP10.90
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.67
LogP ≤ 510.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzofuran-1-yl-4-[8-(2,6-diphenylpyrimidin-4-yl)dibenzothiophen-3-yl]-6-phenyl-1,3,5-triazine
CID 155328605
3-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167329579
2-naphtho[1,2-b][1]benzofuran-7-yl-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 155155981
2-dibenzofuran-1-yl-4-[4-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]phenyl]-6-phenyl-1,3,5-triazine
CID 155329006
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-(4-phenylphenyl)dibenzothiophen-3-amine
CID 167331126
N-(4-dibenzothiophen-3-ylphenyl)-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)dibenzothiophen-3-amine
CID 166938900
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-phenyldibenzothiophen-3-amine
CID 163799851
4-[3-dibenzothiophen-3-yl-5-(3-phenylphenyl)phenyl]-2-naphthalen-1-yl-6-phenylpyrimidine
CID 171584432
2-[9-[4-(3-phenylphenyl)-6-(4-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole;2-[9-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]dibenzofuran-4-yl]-1,3-benzothiazole
CID 158968837
N-dibenzothiophen-3-yl-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171737995
2-[9-(4,6-diphenylpyrimidin-2-yl)dibenzofuran-4-yl]-1,3-benzothiazole
CID 147780895
N-(3-naphtho[1,2-b][1]benzofuran-7-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]dibenzothiophen-3-amine
CID 163507198

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine (CID 166042732) is 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)sc3ccccc34)nc(-c3cccc4oc5c6ccccc6ccc5c34)n2)cc1.
What is the InChIKey of 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine?
The InChIKey is ISIFDLCOPPVLFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22N2OS/c1-2-10-24(11-3-1)31-22-32(25-18-19-28-27-13-6-7-16-34(27)42-35(28)21-25)40-38(39-31)30-14-8-15-33-36(30)29-20-17-23-9-4-5-12-26(23)37(29)41-33/h1-22H.
What are the key properties of 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine?
4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine has a molecular weight of 554.67 g/mol, XLogP of 10.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-2-naphtho[1,2-b][1]benzofuran-7-yl-6-phenylpyrimidine is sourced from PubChem (CID 166042732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).