2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine

C45H28F2N4 — CID 134271774

IUPAC2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine
SMILESFC1(F)c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C45H28F2N4/c46-45(47)37-23-21-33(42-28-41(31-17-9-3-10-18-31)48-43(51-42)32-19-11-4-12-20-32)25-35(37)36-26-34(22-24-38(36)45)44-49-39(29-13-5-1-6-14-29)27-40(50-44)30-15-7-2-8-16-30/h1-28H
InChIKeyDHVSMDQWURGKTC-UHFFFAOYSA-N
MW662.74 g/mol
LogP11.39
Rot. Bonds6

About 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine

2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine (PubChem CID 134271774) has the molecular formula C45H28F2N4 and a molecular weight of 662.74 g/mol. Its IUPAC name is 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine
PubChem CID134271774
Molecular FormulaC45H28F2N4
Molecular Weight662.74 g/mol
Exact Mass662.23
IUPAC Name2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine
SMILESFC1(F)c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C45H28F2N4/c46-45(47)37-23-21-33(42-28-41(31-17-9-3-10-18-31)48-43(51-42)32-19-11-4-12-20-32)25-35(37)36-26-34(22-24-38(36)45)44-49-39(29-13-5-1-6-14-29)27-40(50-44)30-15-7-2-8-16-30/h1-28H
InChIKeyDHVSMDQWURGKTC-UHFFFAOYSA-N
XLogP11.39
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.74
LogP ≤ 511.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine (CID 134271774) is 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine is FC1(F)c2ccc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cc2-c2cc(-c3nc(-c4ccccc4)cc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine?
The InChIKey is DHVSMDQWURGKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28F2N4/c46-45(47)37-23-21-33(42-28-41(31-17-9-3-10-18-31)48-43(51-42)32-19-11-4-12-20-32)25-35(37)36-26-34(22-24-38(36)45)44-49-39(29-13-5-1-6-14-29)27-40(50-44)30-15-7-2-8-16-30/h1-28H.
What are the key properties of 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine?
2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine has a molecular weight of 662.74 g/mol, XLogP of 11.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2,6-diphenylpyrimidin-4-yl)-9,9-difluorofluoren-3-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 134271774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).