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

C49H32N2OS — CID 118477963

IUPAC2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine
SMILESCC1(C)c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)nc3)ccc2-c2ccc(-c3ccc(-c4cccc5c4sc4ccccc45)nc3)cc21
InChIInChI=1S/C49H32N2OS/c1-49(2)41-25-29(31-19-23-43(50-27-31)39-13-7-11-37-35-9-3-5-15-45(35)52-47(37)39)17-21-33(41)34-22-18-30(26-42(34)49)32-20-24-44(51-28-32)40-14-8-12-38-36-10-4-6-16-46(36)53-48(38)40/h3-28H,1-2H3
InChIKeyLUCRDASYHWLMNP-UHFFFAOYSA-N
MW696.88 g/mol
LogP13.72
Rot. Bonds4

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

2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine (PubChem CID 118477963) has the molecular formula C49H32N2OS and a molecular weight of 696.88 g/mol. Its IUPAC name is 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine.

Molecular Properties

Compound Name2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine
PubChem CID118477963
Molecular FormulaC49H32N2OS
Molecular Weight696.88 g/mol
Exact Mass696.22
IUPAC Name2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine
SMILESCC1(C)c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)nc3)ccc2-c2ccc(-c3ccc(-c4cccc5c4sc4ccccc45)nc3)cc21
InChIInChI=1S/C49H32N2OS/c1-49(2)41-25-29(31-19-23-43(50-27-31)39-13-7-11-37-35-9-3-5-15-45(35)52-47(37)39)17-21-33(41)34-22-18-30(26-42(34)49)32-20-24-44(51-28-32)40-14-8-12-38-36-10-4-6-16-46(36)53-48(38)40/h3-28H,1-2H3
InChIKeyLUCRDASYHWLMNP-UHFFFAOYSA-N
XLogP13.72
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.88
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]pyridine?
The IUPAC name of 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine (CID 118477963) is 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine.
What is the SMILES notation for 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine?
The canonical SMILES for 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine is CC1(C)c2cc(-c3ccc(-c4cccc5c4oc4ccccc45)nc3)ccc2-c2ccc(-c3ccc(-c4cccc5c4sc4ccccc45)nc3)cc21.
What is the InChIKey of 2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine?
The InChIKey is LUCRDASYHWLMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H32N2OS/c1-49(2)41-25-29(31-19-23-43(50-27-31)39-13-7-11-37-35-9-3-5-15-45(35)52-47(37)39)17-21-33(41)34-22-18-30(26-42(34)49)32-20-24-44(51-28-32)40-14-8-12-38-36-10-4-6-16-46(36)53-48(38)40/h3-28H,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]pyridine?
2-dibenzofuran-4-yl-5-[7-(6-dibenzothiophen-4-yl-3-pyridinyl)-9,9-dimethylfluoren-2-yl]pyridine has a molecular weight of 696.88 g/mol, XLogP of 13.72, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]pyridine is sourced from PubChem (CID 118477963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).