2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine

C53H33F3N4 — CID 130261104

IUPAC2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine
SMILESCc1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccc(C(F)(F)F)cc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1
InChIInChI=1S/C53H33F3N4/c1-32-14-16-33(17-15-32)50-57-28-37(29-58-50)35-20-24-44-40-8-2-3-9-41(40)45-25-21-36(38-30-59-51(60-31-38)34-18-22-39(23-19-34)53(54,55)56)27-49(45)52(48(44)26-35)46-12-6-4-10-42(46)43-11-5-7-13-47(43)52/h2-31H,1H3
InChIKeyDQGFNPPUCHTDIX-UHFFFAOYSA-N
MW782.87 g/mol
LogP13.27
Rot. Bonds4

About 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine

2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine (PubChem CID 130261104) has the molecular formula C53H33F3N4 and a molecular weight of 782.87 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine
PubChem CID130261104
Molecular FormulaC53H33F3N4
Molecular Weight782.87 g/mol
Exact Mass782.27
IUPAC Name2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine
SMILESCc1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccc(C(F)(F)F)cc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1
InChIInChI=1S/C53H33F3N4/c1-32-14-16-33(17-15-32)50-57-28-37(29-58-50)35-20-24-44-40-8-2-3-9-41(40)45-25-21-36(38-30-59-51(60-31-38)34-18-22-39(23-19-34)53(54,55)56)27-49(45)52(48(44)26-35)46-12-6-4-10-42(46)43-11-5-7-13-47(43)52/h2-31H,1H3
InChIKeyDQGFNPPUCHTDIX-UHFFFAOYSA-N
XLogP13.27
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.87
LogP ≤ 513.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine?
The IUPAC name of 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine (CID 130261104) is 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine.
What is the SMILES notation for 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine?
The canonical SMILES for 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine is Cc1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccc(C(F)(F)F)cc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine?
The InChIKey is DQGFNPPUCHTDIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H33F3N4/c1-32-14-16-33(17-15-32)50-57-28-37(29-58-50)35-20-24-44-40-8-2-3-9-41(40)45-25-21-36(38-30-59-51(60-31-38)34-18-22-39(23-19-34)53(54,55)56)27-49(45)52(48(44)26-35)46-12-6-4-10-42(46)43-11-5-7-13-47(43)52/h2-31H,1H3.
What are the key properties of 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine?
2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine has a molecular weight of 782.87 g/mol, XLogP of 13.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-[17'-[2-[4-(trifluoromethyl)phenyl]pyrimidin-5-yl]spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(15),2,4,6,8(13),9,11,16,18-nonaene]-11'-yl]pyrimidine is sourced from PubChem (CID 130261104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).