4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine

C60H42N2 — CID 146495309

IUPAC4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)c6ccccc56)n4)c3)c21
InChIInChI=1S/C60H42N2/c1-59(2)52-32-15-16-33-53(52)60(50-30-13-11-27-47(50)48-28-12-14-31-51(48)60)54-34-18-29-44(57(54)59)41-23-17-24-42(37-41)56-38-55(40-21-7-4-8-22-40)61-58(62-56)49-36-35-43(39-19-5-3-6-20-39)45-25-9-10-26-46(45)49/h3-38H,1-2H3
InChIKeySMUMWTUHBMWQGZ-UHFFFAOYSA-N
MW791.01 g/mol
LogP14.97
Rot. Bonds5

About 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine

4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine (PubChem CID 146495309) has the molecular formula C60H42N2 and a molecular weight of 791.01 g/mol. Its IUPAC name is 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine
PubChem CID146495309
Molecular FormulaC60H42N2
Molecular Weight791.01 g/mol
Exact Mass790.33
IUPAC Name4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)c6ccccc56)n4)c3)c21
InChIInChI=1S/C60H42N2/c1-59(2)52-32-15-16-33-53(52)60(50-30-13-11-27-47(50)48-28-12-14-31-51(48)60)54-34-18-29-44(57(54)59)41-23-17-24-42(37-41)56-38-55(40-21-7-4-8-22-40)61-58(62-56)49-36-35-43(39-19-5-3-6-20-39)45-25-9-10-26-46(45)49/h3-38H,1-2H3
InChIKeySMUMWTUHBMWQGZ-UHFFFAOYSA-N
XLogP14.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500791.01
LogP ≤ 514.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
CID 146495349
2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)naphthalen-1-yl]phenyl]-4,6-diphenylpyridine
CID 153302578
CID 134451054
CID 134451054
4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 166995548
4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
CID 153302478
4-[4-[4-(9,9-dimethylfluoren-1-yl)phenyl]naphthalen-1-yl]-6-(3,5-diphenylphenyl)-2-phenylpyrimidine
CID 168778081
2-[4-[3-(11,11-dimethylbenzo[h]fluoren-1-yl)phenyl]naphthalen-1-yl]-4-naphthalen-2-yl-6-phenylpyrimidine
CID 168779483
2-[4-(11,11-dimethylbenzo[b]fluoren-2-yl)naphthalen-1-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenylpyrimidine
CID 168779140
2-[4-(9,9-diphenylfluoren-2-yl)naphthalen-1-yl]-4-(4-naphthalen-1-ylphenyl)-6-phenylpyrimidine
CID 168777315
4-(9,9-dimethylfluoren-2-yl)-6-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1'-yl)phenyl]-2-phenylpyrimidine
CID 146495353
4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine
CID 146495333
4-(9,9-dimethylfluoren-2-yl)-6-phenyl-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine;2,6-diphenyl-4-[2-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyridine;4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-2-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 161455672

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine?
The IUPAC name of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine (CID 146495309) is 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine.
What is the SMILES notation for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine?
The canonical SMILES for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2cccc(-c3cccc(-c4cc(-c5ccccc5)nc(-c5ccc(-c6ccccc6)c6ccccc56)n4)c3)c21.
What is the InChIKey of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine?
The InChIKey is SMUMWTUHBMWQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2/c1-59(2)52-32-15-16-33-53(52)60(50-30-13-11-27-47(50)48-28-12-14-31-51(48)60)54-34-18-29-44(57(54)59)41-23-17-24-42(37-41)56-38-55(40-21-7-4-8-22-40)61-58(62-56)49-36-35-43(39-19-5-3-6-20-39)45-25-9-10-26-46(45)49/h3-38H,1-2H3.
What are the key properties of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine?
4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine has a molecular weight of 791.01 g/mol, XLogP of 14.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)phenyl]-6-phenyl-2-(4-phenylnaphthalen-1-yl)pyrimidine is sourced from PubChem (CID 146495309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).