2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine

C48H31N3OS — CID 118477966

IUPAC2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)nc3)ccc2-c2ccc(-c3cnc(-c4cccc5c4oc4ccccc45)nc3)cc21
InChIInChI=1S/C48H31N3OS/c1-48(2)40-23-28(30-19-22-42(49-25-30)38-13-8-12-37-35-10-4-6-16-44(35)53-46(37)38)17-20-32(40)33-21-18-29(24-41(33)48)31-26-50-47(51-27-31)39-14-7-11-36-34-9-3-5-15-43(34)52-45(36)39/h3-27H,1-2H3
InChIKeyWTQLUPALUQEVQZ-UHFFFAOYSA-N
MW697.86 g/mol
LogP13.11
Rot. Bonds4

About 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine

2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine (PubChem CID 118477966) has the molecular formula C48H31N3OS and a molecular weight of 697.86 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine
PubChem CID118477966
Molecular FormulaC48H31N3OS
Molecular Weight697.86 g/mol
Exact Mass697.22
IUPAC Name2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine
SMILESCC1(C)c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)nc3)ccc2-c2ccc(-c3cnc(-c4cccc5c4oc4ccccc45)nc3)cc21
InChIInChI=1S/C48H31N3OS/c1-48(2)40-23-28(30-19-22-42(49-25-30)38-13-8-12-37-35-10-4-6-16-44(35)53-46(37)38)17-20-32(40)33-21-18-29(24-41(33)48)31-26-50-47(51-27-31)39-14-7-11-36-34-9-3-5-15-43(34)52-45(36)39/h3-27H,1-2H3
InChIKeyWTQLUPALUQEVQZ-UHFFFAOYSA-N
XLogP13.11
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.86
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine?
The IUPAC name of 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine (CID 118477966) is 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine.
What is the SMILES notation for 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine?
The canonical SMILES for 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine is CC1(C)c2cc(-c3ccc(-c4cccc5c4sc4ccccc45)nc3)ccc2-c2ccc(-c3cnc(-c4cccc5c4oc4ccccc45)nc3)cc21.
What is the InChIKey of 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine?
The InChIKey is WTQLUPALUQEVQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H31N3OS/c1-48(2)40-23-28(30-19-22-42(49-25-30)38-13-8-12-37-35-10-4-6-16-44(35)53-46(37)38)17-20-32(40)33-21-18-29(24-41(33)48)31-26-50-47(51-27-31)39-14-7-11-36-34-9-3-5-15-43(34)52-45(36)39/h3-27H,1-2H3.
What are the key properties of 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine?
2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine has a molecular weight of 697.86 g/mol, XLogP of 13.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyrimidine is sourced from PubChem (CID 118477966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).