6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine

C46H33F2N4- — CID 145277039

IUPAC6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine
SMILESCN1C(c2ccccc2)=NC(c2ccc3c(c2)C(F)(F)c2cc(C4=NC(c5ccccc5)=CC(c5ccccc5)[N-]4)ccc2-3)=CC1c1ccccc1
InChIInChI=1S/C46H33F2N4/c1-52-43(32-18-10-4-11-19-32)29-42(51-45(52)33-20-12-5-13-21-33)34-22-24-36-37-25-23-35(27-39(37)46(47,48)38(36)26-34)44-49-40(30-14-6-2-7-15-30)28-41(50-44)31-16-8-3-9-17-31/h2-29,40,43H,1H3/q-1
InChIKeyIYGHFRYLPVKCRO-UHFFFAOYSA-N
MW679.79 g/mol
LogP11.20
Rot. Bonds6

About 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine

6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine (PubChem CID 145277039) has the molecular formula C46H33F2N4- and a molecular weight of 679.79 g/mol. Its IUPAC name is 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine.

Molecular Properties

Compound Name6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine
PubChem CID145277039
Molecular FormulaC46H33F2N4-
Molecular Weight679.79 g/mol
Exact Mass679.27
IUPAC Name6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine
SMILESCN1C(c2ccccc2)=NC(c2ccc3c(c2)C(F)(F)c2cc(C4=NC(c5ccccc5)=CC(c5ccccc5)[N-]4)ccc2-3)=CC1c1ccccc1
InChIInChI=1S/C46H33F2N4/c1-52-43(32-18-10-4-11-19-32)29-42(51-45(52)33-20-12-5-13-21-33)34-22-24-36-37-25-23-35(27-39(37)46(47,48)38(36)26-34)44-49-40(30-14-6-2-7-15-30)28-41(50-44)31-16-8-3-9-17-31/h2-29,40,43H,1H3/q-1
InChIKeyIYGHFRYLPVKCRO-UHFFFAOYSA-N
XLogP11.20
TPSA42.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.79
LogP ≤ 511.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine?
The IUPAC name of 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine (CID 145277039) is 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine.
What is the SMILES notation for 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine?
The canonical SMILES for 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine is CN1C(c2ccccc2)=NC(c2ccc3c(c2)C(F)(F)c2cc(C4=NC(c5ccccc5)=CC(c5ccccc5)[N-]4)ccc2-3)=CC1c1ccccc1.
What is the InChIKey of 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine?
The InChIKey is IYGHFRYLPVKCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H33F2N4/c1-52-43(32-18-10-4-11-19-32)29-42(51-45(52)33-20-12-5-13-21-33)34-22-24-36-37-25-23-35(27-39(37)46(47,48)38(36)26-34)44-49-40(30-14-6-2-7-15-30)28-41(50-44)31-16-8-3-9-17-31/h2-29,40,43H,1H3/q-1.
What are the key properties of 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine?
6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine has a molecular weight of 679.79 g/mol, XLogP of 11.20, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-(4,6-diphenyl-4H-pyrimidin-3-id-2-yl)-9,9-difluorofluoren-2-yl]-3-methyl-2,4-diphenyl-4H-pyrimidine is sourced from PubChem (CID 145277039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).