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

C60H42N2 — CID 146495349

IUPAC4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)c7ccccc67)nc(-c6ccccc6)n5)c4)cc32)c2ccccc21
InChIInChI=1S/C60H42N2/c1-59(2)51-28-13-15-30-53(51)60(54-31-16-14-29-52(54)59)50-27-12-11-26-47(50)48-33-32-42(37-55(48)60)41-22-17-23-43(36-41)56-38-57(62-58(61-56)40-20-7-4-8-21-40)49-35-34-44(39-18-5-3-6-19-39)45-24-9-10-25-46(45)49/h3-38H,1-2H3
InChIKeyURJDJXZEXUBXEJ-UHFFFAOYSA-N
MW791.01 g/mol
LogP14.97
Rot. Bonds5

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

4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine (PubChem CID 146495349) 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]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine.

Molecular Properties

Compound Name4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
PubChem CID146495349
Molecular FormulaC60H42N2
Molecular Weight791.01 g/mol
Exact Mass790.33
IUPAC Name4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)c7ccccc67)nc(-c6ccccc6)n5)c4)cc32)c2ccccc21
InChIInChI=1S/C60H42N2/c1-59(2)51-28-13-15-30-53(51)60(54-31-16-14-29-52(54)59)50-27-12-11-26-47(50)48-33-32-42(37-55(48)60)41-22-17-23-43(36-41)56-38-57(62-58(61-56)40-20-7-4-8-21-40)49-35-34-44(39-18-5-3-6-19-39)45-24-9-10-25-46(45)49/h3-38H,1-2H3
InChIKeyURJDJXZEXUBXEJ-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]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 146495038
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3,4-diphenylphenyl)-2-phenylpyrimidine
CID 168778323
4-[4-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168776847
4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777678
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779800
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778898
2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]pyrimidine
CID 121450582
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779038
2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)-4-phenyl-6-(2-phenylphenyl)pyrimidine
CID 146495529
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
4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168778428
4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
CID 153302478

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine?
The IUPAC name of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine (CID 146495349) is 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine.
What is the SMILES notation for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine?
The canonical SMILES for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccc(-c4cccc(-c5cc(-c6ccc(-c7ccccc7)c7ccccc67)nc(-c6ccccc6)n5)c4)cc32)c2ccccc21.
What is the InChIKey of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine?
The InChIKey is URJDJXZEXUBXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2/c1-59(2)51-28-13-15-30-53(51)60(54-31-16-14-29-52(54)59)50-27-12-11-26-47(50)48-33-32-42(37-55(48)60)41-22-17-23-43(36-41)56-38-57(62-58(61-56)40-20-7-4-8-21-40)49-35-34-44(39-18-5-3-6-19-39)45-24-9-10-25-46(45)49/h3-38H,1-2H3.
What are the key properties of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine?
4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]-2-phenyl-6-(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]-2'-yl)phenyl]-2-phenyl-6-(4-phenylnaphthalen-1-yl)pyrimidine is sourced from PubChem (CID 146495349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).