4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine

C49H42N2 — CID 168908932

IUPAC4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C49H42N2/c1-47(2,3)33-24-26-35-36-27-25-34(48(4,5)6)29-42(36)49(41(35)28-33)39-22-14-13-20-37(39)45-38(21-15-23-40(45)49)44-30-43(31-16-9-7-10-17-31)50-46(51-44)32-18-11-8-12-19-32/h7-30H,1-6H3
InChIKeyIOVSATOFCURLBO-UHFFFAOYSA-N
MW658.89 g/mol
LogP12.42
Rot. Bonds3

About 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine

4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine (PubChem CID 168908932) has the molecular formula C49H42N2 and a molecular weight of 658.89 g/mol. Its IUPAC name is 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine.

Molecular Properties

Compound Name4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine
PubChem CID168908932
Molecular FormulaC49H42N2
Molecular Weight658.89 g/mol
Exact Mass658.33
IUPAC Name4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine
SMILESCC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cccc21
InChIInChI=1S/C49H42N2/c1-47(2,3)33-24-26-35-36-27-25-34(48(4,5)6)29-42(36)49(41(35)28-33)39-22-14-13-20-37(39)45-38(21-15-23-40(45)49)44-30-43(31-16-9-7-10-17-31)50-46(51-44)32-18-11-8-12-19-32/h7-30H,1-6H3
InChIKeyIOVSATOFCURLBO-UHFFFAOYSA-N
XLogP12.42
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 512.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(3,5-diphenylphenyl)-4-phenyl-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287651
2-phenyl-4-(4-phenylphenyl)-6-[4-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272112
4-phenyl-2-(2-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-4-ylpyrimidine
CID 153287780
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
4-phenyl-2-[4-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-2-yl]phenyl]phenyl]-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 88557841
2-phenyl-4-(4-phenylphenyl)-6-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine
CID 134272127
[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
4-phenyl-2-(3-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 167177836
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113
2-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)-6-(3-triphenylen-2-ylphenyl)pyrimidine
CID 142356680
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 158046858

Frequently Asked Questions

What is the IUPAC name of 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine?
The IUPAC name of 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine (CID 168908932) is 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine.
What is the SMILES notation for 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine?
The canonical SMILES for 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine is CC(C)(C)c1ccc2c(c1)C1(c3cc(C(C)(C)C)ccc3-2)c2ccccc2-c2c(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)cccc21.
What is the InChIKey of 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine?
The InChIKey is IOVSATOFCURLBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H42N2/c1-47(2,3)33-24-26-35-36-27-25-34(48(4,5)6)29-42(36)49(41(35)28-33)39-22-14-13-20-37(39)45-38(21-15-23-40(45)49)44-30-43(31-16-9-7-10-17-31)50-46(51-44)32-18-11-8-12-19-32/h7-30H,1-6H3.
What are the key properties of 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine?
4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine has a molecular weight of 658.89 g/mol, XLogP of 12.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2',7'-ditert-butyl-9,9'-spirobi[fluorene]-4-yl)-2,6-diphenylpyrimidine is sourced from PubChem (CID 168908932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).