2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine

C53H44N4 — CID 164717287

IUPAC2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine
SMILESCC(C)(C)c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5cnc(-c6ccc(C(C)(C)C)cc6)nc5)cc43)cn2)cc1
InChIInChI=1S/C53H44N4/c1-51(2,3)39-21-15-33(16-22-39)49-54-29-37(30-55-49)35-19-25-43-41-11-7-9-13-45(41)53(47(43)27-35)46-14-10-8-12-42(46)44-26-20-36(28-48(44)53)38-31-56-50(57-32-38)34-17-23-40(24-18-34)52(4,5)6/h7-32H,1-6H3
InChIKeyVJPLLYBSUKCWEK-UHFFFAOYSA-N
MW736.96 g/mol
LogP12.87
Rot. Bonds4

About 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine

2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine (PubChem CID 164717287) has the molecular formula C53H44N4 and a molecular weight of 736.96 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine
PubChem CID164717287
Molecular FormulaC53H44N4
Molecular Weight736.96 g/mol
Exact Mass736.36
IUPAC Name2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine
SMILESCC(C)(C)c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5cnc(-c6ccc(C(C)(C)C)cc6)nc5)cc43)cn2)cc1
InChIInChI=1S/C53H44N4/c1-51(2,3)39-21-15-33(16-22-39)49-54-29-37(30-55-49)35-19-25-43-41-11-7-9-13-45(41)53(47(43)27-35)46-14-10-8-12-42(46)44-26-20-36(28-48(44)53)38-31-56-50(57-32-38)34-17-23-40(24-18-34)52(4,5)6/h7-32H,1-6H3
InChIKeyVJPLLYBSUKCWEK-UHFFFAOYSA-N
XLogP12.87
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.96
LogP ≤ 512.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-phenyl-5-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 130261195
2-(2-tert-butylspiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
CID 153287761
2-tert-butyl-9,9'-spirobi[fluorene];2,2-dimethylpropane;ethane
CID 167665331
[4-[4-[4-[9,9-bis(4-tert-butylphenyl)fluoren-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
CID 177088328
5-(4-methylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 130260936
2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 129150894
2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 118426846
2-phenyl-4-(6-phenyl-3-pyridinyl)-6-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]-1,3,5-triazine
CID 146633338
[4-[4-[3-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-2-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-trimethylsilane
CID 177087811
2-(4-tert-butylphenyl)-5-[9-(2-methylphenyl)-9-phenyl-7-[2-[(3E,5E)-6,7,7-trimethylocta-3,5-dien-3-yl]pyrimidin-5-yl]fluoren-2-yl]pyrimidine
CID 146579896
5-(10,10-dimethylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl)-2-phenylpyrimidine
CID 134571433
2-[2',7'-bis(2,4,6-tritert-butylphenyl)-9,9'-spirobi[fluorene]-2-yl]-4,6-diphenyl-1,3,5-triazine
CID 168909014

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine?
The IUPAC name of 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine (CID 164717287) is 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine.
What is the SMILES notation for 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine?
The canonical SMILES for 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine is CC(C)(C)c1ccc(-c2ncc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4ccc(-c5cnc(-c6ccc(C(C)(C)C)cc6)nc5)cc43)cn2)cc1.
What is the InChIKey of 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine?
The InChIKey is VJPLLYBSUKCWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H44N4/c1-51(2,3)39-21-15-33(16-22-39)49-54-29-37(30-55-49)35-19-25-43-41-11-7-9-13-45(41)53(47(43)27-35)46-14-10-8-12-42(46)44-26-20-36(28-48(44)53)38-31-56-50(57-32-38)34-17-23-40(24-18-34)52(4,5)6/h7-32H,1-6H3.
What are the key properties of 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine?
2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine has a molecular weight of 736.96 g/mol, XLogP of 12.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-5-[2'-[2-(4-tert-butylphenyl)pyrimidin-5-yl]-9,9'-spirobi[fluorene]-2-yl]pyrimidine is sourced from PubChem (CID 164717287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).