4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine

C60H42N2 — CID 168777603

IUPAC4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc21
InChIInChI=1S/C60H42N2/c1-59(2)51-30-16-14-27-46(51)50-37-40(33-36-52(50)59)43-34-35-47(45-26-13-12-25-44(43)45)55-38-56(62-58(61-55)39-19-6-3-7-20-39)49-29-18-32-54-57(49)48-28-15-17-31-53(48)60(54,41-21-8-4-9-22-41)42-23-10-5-11-24-42/h3-38H,1-2H3
InChIKeyDWQBNRDAYJWPEY-UHFFFAOYSA-N
MW791.01 g/mol
LogP14.97
Rot. Bonds6

About 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine

4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (PubChem CID 168777603) has the molecular formula C60H42N2 and a molecular weight of 791.01 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
PubChem CID168777603
Molecular FormulaC60H42N2
Molecular Weight791.01 g/mol
Exact Mass790.33
IUPAC Name4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc21
InChIInChI=1S/C60H42N2/c1-59(2)51-30-16-14-27-46(51)50-37-40(33-36-52(50)59)43-34-35-47(45-26-13-12-25-44(43)45)55-38-56(62-58(61-55)39-19-6-3-7-20-39)49-29-18-32-54-57(49)48-28-15-17-31-53(48)60(54,41-21-8-4-9-22-41)42-23-10-5-11-24-42/h3-38H,1-2H3
InChIKeyDWQBNRDAYJWPEY-UHFFFAOYSA-N
XLogP14.97
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
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-(9,9-dimethylfluoren-3-yl)-6-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 176834778
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779038
4-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine
CID 168777628
4-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenyl-6-[4-(9,9'-spirobi[fluorene]-3-yl)naphthalen-1-yl]pyrimidine
CID 176793365
4-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-6-phenyl-2-(4-phenylphenyl)pyrimidine
CID 168778038
4-[4-[3-[4-(9,9-diphenylfluoren-3-yl)phenyl]phenyl]naphthalen-1-yl]-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 168777168
4-[6'-(9,9-dimethylfluoren-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine;4-[9,9-dimethyl-6'-(10-phenylanthracen-9-yl)spiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine;4-[6'-(9,9-diphenylfluoren-2-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2,6-diphenylpyrimidine
CID 158383269
2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 158250945
4-[4-(9,9-diphenylfluoren-3-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777375
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168777720
4-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 168778428
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779800

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine (CID 168777603) is 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is CC1(C)c2ccccc2-c2cc(-c3ccc(-c4cc(-c5cccc6c5-c5ccccc5C6(c5ccccc5)c5ccccc5)nc(-c5ccccc5)n4)c4ccccc34)ccc21.
What is the InChIKey of 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
The InChIKey is DWQBNRDAYJWPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H42N2/c1-59(2)51-30-16-14-27-46(51)50-37-40(33-36-52(50)59)43-34-35-47(45-26-13-12-25-44(43)45)55-38-56(62-58(61-55)39-19-6-3-7-20-39)49-29-18-32-54-57(49)48-28-15-17-31-53(48)60(54,41-21-8-4-9-22-41)42-23-10-5-11-24-42/h3-38H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine?
4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine has a molecular weight of 791.01 g/mol, XLogP of 14.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(9,9-diphenylfluoren-4-yl)-2-phenylpyrimidine is sourced from PubChem (CID 168777603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).