5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine

C51H49F3N2 — CID 139525807

IUPAC5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine
SMILESFC(F)(F)c1ccc(C2=CC=C(C3=CC=C(C4CCC(C5N=C(c6ccccc6)C(C6C=CC=CC6)=C(C6C=CC=CC6)N5)CC4)C4C=CC=CC34)CC2)cc1
InChIInChI=1S/C51H49F3N2/c52-51(53,54)42-30-28-35(29-31-42)34-20-22-36(23-21-34)43-32-33-44(46-19-11-10-18-45(43)46)37-24-26-41(27-25-37)50-55-48(39-14-6-2-7-15-39)47(38-12-4-1-5-13-38)49(56-50)40-16-8-3-9-17-40/h1-12,14-16,18-20,22,28-33,37-38,40-41,45-46,50,56H,13,17,21,23-27H2
InChIKeyFYURTKHKIWOECZ-UHFFFAOYSA-N
MW746.96 g/mol
LogP12.78
Rot. Bonds7

About 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine

5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine (PubChem CID 139525807) has the molecular formula C51H49F3N2 and a molecular weight of 746.96 g/mol. Its IUPAC name is 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine.

Molecular Properties

Compound Name5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine
PubChem CID139525807
Molecular FormulaC51H49F3N2
Molecular Weight746.96 g/mol
Exact Mass746.38
IUPAC Name5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine
SMILESFC(F)(F)c1ccc(C2=CC=C(C3=CC=C(C4CCC(C5N=C(c6ccccc6)C(C6C=CC=CC6)=C(C6C=CC=CC6)N5)CC4)C4C=CC=CC34)CC2)cc1
InChIInChI=1S/C51H49F3N2/c52-51(53,54)42-30-28-35(29-31-42)34-20-22-36(23-21-34)43-32-33-44(46-19-11-10-18-45(43)46)37-24-26-41(27-25-37)50-55-48(39-14-6-2-7-15-39)47(38-12-4-1-5-13-38)49(56-50)40-16-8-3-9-17-40/h1-12,14-16,18-20,22,28-33,37-38,40-41,45-46,50,56H,13,17,21,23-27H2
InChIKeyFYURTKHKIWOECZ-UHFFFAOYSA-N
XLogP12.78
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.96
LogP ≤ 512.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine?
The IUPAC name of 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine (CID 139525807) is 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine.
What is the SMILES notation for 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine?
The canonical SMILES for 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine is FC(F)(F)c1ccc(C2=CC=C(C3=CC=C(C4CCC(C5N=C(c6ccccc6)C(C6C=CC=CC6)=C(C6C=CC=CC6)N5)CC4)C4C=CC=CC34)CC2)cc1.
What is the InChIKey of 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine?
The InChIKey is FYURTKHKIWOECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H49F3N2/c52-51(53,54)42-30-28-35(29-31-42)34-20-22-36(23-21-34)43-32-33-44(46-19-11-10-18-45(43)46)37-24-26-41(27-25-37)50-55-48(39-14-6-2-7-15-39)47(38-12-4-1-5-13-38)49(56-50)40-16-8-3-9-17-40/h1-12,14-16,18-20,22,28-33,37-38,40-41,45-46,50,56H,13,17,21,23-27H2.
What are the key properties of 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine?
5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine has a molecular weight of 746.96 g/mol, XLogP of 12.78, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-di(cyclohexa-2,4-dien-1-yl)-4-phenyl-2-[4-[4-[4-[4-(trifluoromethyl)phenyl]cyclohexa-1,3-dien-1-yl]-4a,8a-dihydronaphthalen-1-yl]cyclohexyl]-1,2-dihydropyrimidine is sourced from PubChem (CID 139525807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).