2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine

C46H32F2N4 — CID 145277096

IUPAC2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine
SMILESCC1CC=CC=C1c1cc(-c2ccccc2)nc(-c2ccc3c(c2)-c2cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc2C3(F)F)n1
InChIInChI=1S/C46H32F2N4/c1-29-13-11-12-20-35(29)43-28-42(32-18-9-4-10-19-32)51-45(52-43)34-22-24-39-37(26-34)36-25-33(21-23-38(36)46(39,47)48)44-49-40(30-14-5-2-6-15-30)27-41(50-44)31-16-7-3-8-17-31/h2-12,14-29H,13H2,1H3
InChIKeyYHUGQWACPPOYLJ-UHFFFAOYSA-N
MW678.79 g/mol
LogP11.70
Rot. Bonds6

About 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine

2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine (PubChem CID 145277096) has the molecular formula C46H32F2N4 and a molecular weight of 678.79 g/mol. Its IUPAC name is 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine.

Molecular Properties

Compound Name2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine
PubChem CID145277096
Molecular FormulaC46H32F2N4
Molecular Weight678.79 g/mol
Exact Mass678.26
IUPAC Name2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine
SMILESCC1CC=CC=C1c1cc(-c2ccccc2)nc(-c2ccc3c(c2)-c2cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc2C3(F)F)n1
InChIInChI=1S/C46H32F2N4/c1-29-13-11-12-20-35(29)43-28-42(32-18-9-4-10-19-32)51-45(52-43)34-22-24-39-37(26-34)36-25-33(21-23-38(36)46(39,47)48)44-49-40(30-14-5-2-6-15-30)27-41(50-44)31-16-7-3-8-17-31/h2-12,14-29H,13H2,1H3
InChIKeyYHUGQWACPPOYLJ-UHFFFAOYSA-N
XLogP11.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine with MolForge

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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
4-([1,1'-Biphenyl]-4-yl)-2,6-diphenylpyrimidine
CID 59188591
4-(Naphthalen-2-yl)-2,6-diphenylpyrimidine
CID 71273254
6,6'-((1R,2R,3S,4S)-2,4-diphenylcyclobutane-1,3-diyl)bis(2,4-diethylpyrimidine)
CID 117985956
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

Frequently Asked Questions

What is the IUPAC name of 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine?
The IUPAC name of 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine (CID 145277096) is 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine.
What is the SMILES notation for 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine?
The canonical SMILES for 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine is CC1CC=CC=C1c1cc(-c2ccccc2)nc(-c2ccc3c(c2)-c2cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)ccc2C3(F)F)n1.
What is the InChIKey of 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine?
The InChIKey is YHUGQWACPPOYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32F2N4/c1-29-13-11-12-20-35(29)43-28-42(32-18-9-4-10-19-32)51-45(52-43)34-22-24-39-37(26-34)36-25-33(21-23-38(36)46(39,47)48)44-49-40(30-14-5-2-6-15-30)27-41(50-44)31-16-7-3-8-17-31/h2-12,14-29H,13H2,1H3.
What are the key properties of 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine?
2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine has a molecular weight of 678.79 g/mol, XLogP of 11.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,9-difluoro-6-[4-(6-methylcyclohexa-1,3-dien-1-yl)-6-phenylpyrimidin-2-yl]fluoren-3-yl]-4,6-diphenylpyrimidine is sourced from PubChem (CID 145277096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).