4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

C58H40F2N4 — CID 145277068

IUPAC4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC12CC=C(c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)C=C1C(F)(F)c1cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C58H40F2N4/c1-57-33-32-47(53-37-51(62-56(64-53)45-20-12-5-13-21-45)43-28-24-41(25-29-43)39-16-8-3-9-17-39)35-54(57)58(59,60)49-34-46(30-31-48(49)57)52-36-50(61-55(63-52)44-18-10-4-11-19-44)42-26-22-40(23-27-42)38-14-6-2-7-15-38/h2-32,34-37H,33H2,1H3
InChIKeySHTWXOBDUHFDGI-UHFFFAOYSA-N
MW830.98 g/mol
LogP14.71
Rot. Bonds8

About 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine

4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (PubChem CID 145277068) has the molecular formula C58H40F2N4 and a molecular weight of 830.98 g/mol. Its IUPAC name is 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.

Molecular Properties

Compound Name4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
PubChem CID145277068
Molecular FormulaC58H40F2N4
Molecular Weight830.98 g/mol
Exact Mass830.32
IUPAC Name4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
SMILESCC12CC=C(c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)C=C1C(F)(F)c1cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)ccc12
InChIInChI=1S/C58H40F2N4/c1-57-33-32-47(53-37-51(62-56(64-53)45-20-12-5-13-21-45)43-28-24-41(25-29-43)39-16-8-3-9-17-39)35-54(57)58(59,60)49-34-46(30-31-48(49)57)52-36-50(61-55(63-52)44-18-10-4-11-19-44)42-26-22-40(23-27-42)38-14-6-2-7-15-38/h2-32,34-37H,33H2,1H3
InChIKeySHTWXOBDUHFDGI-UHFFFAOYSA-N
XLogP14.71
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.98
LogP ≤ 514.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,6-Dimethyl-pyridin-4-yl)-phenyl]-4-trifluoromethyl-6-(4-trifluoromethyl-phenyl)-pyrimidine
CID 57468863
7,18-Bis[2-(trifluoromethyl)phenyl]-6,8,17,19-tetrazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1,3(12),4,6,8,10,13(23),14,16,18,20(24),21,25-tridecaene
CID 51032140
4-(4-Fluoro-2-methylphenyl)-2,6-diphenylpyrimidine
CID 138970566
4-[(Z)-1,2-bis(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenyl]quinazolin-4-yl]ethenyl]-2-[4-(trifluoromethyl)phenyl]quinazoline
CID 168328925
N-[2,6-di(propan-2-yl)phenyl]-1-[2-[N-[2,6-di(propan-2-yl)phenyl]-C-phenylcarbonimidoyl]-6-methylpyrimidin-4-yl]-1-phenylmethanimine
CID 12091397
2-(4,6-Diphenylpyrimidin-2-yl)-4,6-diphenylpyrimidine
CID 12144432
2,7-Bis[2-(4-t-butylphenyl)pyrimidin-5-yl]-9,9'-spirobifluorene
CID 69617487
4-(Naphthalen-2-yl)-2,6-diphenylpyrimidine
CID 71273254
4-(6-Tert-butyl-1,1-dimethyl-2,3-dihydroinden-4-yl)-6-(trifluoromethyl)pyrimidin-2-amine
CID 2823333
4-[[2-Octyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]methyl]-2-(trifluoromethyl)quinazoline
CID 20670696
4-(1,2-Dihydroacenaphthylen-5-yl)-6-(2-fluoropropan-2-yl)pyrimidin-2-amine
CID 21846287
2,4-Bis(4-tert-butylphenyl)-6-[6-[4-[4-(trifluoromethyl)phenyl]phenyl]pyridin-3-yl]-1,3,5-triazine
CID 58280784

Frequently Asked Questions

What is the IUPAC name of 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The IUPAC name of 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine (CID 145277068) is 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine.
What is the SMILES notation for 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The canonical SMILES for 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is CC12CC=C(c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)C=C1C(F)(F)c1cc(-c3cc(-c4ccc(-c5ccccc5)cc4)nc(-c4ccccc4)n3)ccc12.
What is the InChIKey of 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
The InChIKey is SHTWXOBDUHFDGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H40F2N4/c1-57-33-32-47(53-37-51(62-56(64-53)45-20-12-5-13-21-45)43-28-24-41(25-29-43)39-16-8-3-9-17-39)35-54(57)58(59,60)49-34-46(30-31-48(49)57)52-36-50(61-55(63-52)44-18-10-4-11-19-44)42-26-22-40(23-27-42)38-14-6-2-7-15-38/h2-32,34-37H,33H2,1H3.
What are the key properties of 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine?
4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine has a molecular weight of 830.98 g/mol, XLogP of 14.71, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9,9-difluoro-4a-methyl-7-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]-4H-fluoren-2-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine is sourced from PubChem (CID 145277068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).