2-[4-(trifluoromethyl)phenyl]-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

C53H30F6N4 — CID 130268346

IUPAC2-[4-(trifluoromethyl)phenyl]-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
SMILESFC(F)(F)c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccc(C(F)(F)F)cc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1
InChIInChI=1S/C53H30F6N4/c54-52(55,56)37-19-13-31(14-20-37)49-60-27-35(28-61-49)33-17-23-43-39-7-1-2-8-40(39)44-24-18-34(36-29-62-50(63-30-36)32-15-21-38(22-16-32)53(57,58)59)26-48(44)51(47(43)25-33)45-11-5-3-9-41(45)42-10-4-6-12-46(42)51/h1-30H
InChIKeyDZWZXSIOVNKKIM-UHFFFAOYSA-N
MW836.84 g/mol
LogP13.98
Rot. Bonds4

About 2-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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 130268346) has the molecular formula C53H30F6N4 and a molecular weight of 836.84 g/mol. Its IUPAC name is 2-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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 CID130268346
Molecular FormulaC53H30F6N4
Molecular Weight836.84 g/mol
Exact Mass836.24
IUPAC Name2-[4-(trifluoromethyl)phenyl]-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
SMILESFC(F)(F)c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5cc(-c6cnc(-c7ccc(C(F)(F)F)cc7)nc6)ccc5-c5ccccc5-4)c4ccccc4-c4ccccc43)cn2)cc1
InChIInChI=1S/C53H30F6N4/c54-52(55,56)37-19-13-31(14-20-37)49-60-27-35(28-61-49)33-17-23-43-39-7-1-2-8-40(39)44-24-18-34(36-29-62-50(63-30-36)32-15-21-38(22-16-32)53(57,58)59)26-48(44)51(47(43)25-33)45-11-5-3-9-41(45)42-10-4-6-12-46(42)51/h1-30H
InChIKeyDZWZXSIOVNKKIM-UHFFFAOYSA-N
XLogP13.98
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500836.84
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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 130268346) is 2-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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 FC(F)(F)c1ccc(-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-(trifluoromethyl)phenyl]-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 DZWZXSIOVNKKIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30F6N4/c54-52(55,56)37-19-13-31(14-20-37)49-60-27-35(28-61-49)33-17-23-43-39-7-1-2-8-40(39)44-24-18-34(36-29-62-50(63-30-36)32-15-21-38(22-16-32)53(57,58)59)26-48(44)51(47(43)25-33)45-11-5-3-9-41(45)42-10-4-6-12-46(42)51/h1-30H.
What are the key properties of 2-[4-(trifluoromethyl)phenyl]-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-(trifluoromethyl)phenyl]-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 836.84 g/mol, XLogP of 13.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(trifluoromethyl)phenyl]-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 130268346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).