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

C54H38N2 — CID 146495038

IUPAC4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3cccc(-c4cc(-c5cccc6ccccc56)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C54H38N2/c1-53(2)46-28-12-13-29-47(46)54(44-26-10-8-23-41(44)42-24-9-11-27-45(42)54)48-31-30-38(33-49(48)53)37-20-14-21-39(32-37)50-34-51(56-52(55-50)36-17-4-3-5-18-36)43-25-15-19-35-16-6-7-22-40(35)43/h3-34H,1-2H3
InChIKeyCZATTWVKCZBZFD-UHFFFAOYSA-N
MW714.91 g/mol
LogP13.30
Rot. Bonds4

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

4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine (PubChem CID 146495038) has the molecular formula C54H38N2 and a molecular weight of 714.91 g/mol. Its IUPAC name is 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
PubChem CID146495038
Molecular FormulaC54H38N2
Molecular Weight714.91 g/mol
Exact Mass714.30
IUPAC Name4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3cccc(-c4cc(-c5cccc6ccccc56)nc(-c5ccccc5)n4)c3)cc21
InChIInChI=1S/C54H38N2/c1-53(2)46-28-12-13-29-47(46)54(44-26-10-8-23-41(44)42-24-9-11-27-45(42)54)48-31-30-38(33-49(48)53)37-20-14-21-39(32-37)50-34-51(56-52(55-50)36-17-4-3-5-18-36)43-25-15-19-35-16-6-7-22-40(35)43/h3-34H,1-2H3
InChIKeyCZATTWVKCZBZFD-UHFFFAOYSA-N
XLogP13.30
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.91
LogP ≤ 513.30
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
4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168779261
4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-triphenylen-2-ylpyrimidine
CID 146495333
4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168776932
4-[4-[4-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168777678
4-[4-[3-(9,9-dimethylfluoren-2-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168778898
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146495829
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779800
4-(9,9-dimethylfluoren-2-yl)-6-[4-[3-(9,9-diphenylfluoren-3-yl)phenyl]naphthalen-1-yl]-2-phenylpyrimidine
CID 168779038
4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenyl-2-(3-phenylphenyl)pyrimidine
CID 166995660
4-[4-(7,7-dimethylbenzo[c]fluoren-11-yl)naphthalen-1-yl]-6-(3-phenylphenyl)-2-(4-phenylphenyl)pyrimidine
CID 168779810
4-[4-[3-[3-(9,9-dimethylfluoren-2-yl)phenyl]phenyl]naphthalen-1-yl]-2,6-diphenylpyrimidine
CID 168776847

Frequently Asked Questions

What is the IUPAC name of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?
The IUPAC name of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine (CID 146495038) is 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine.
What is the SMILES notation for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?
The canonical SMILES for 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3ccccc32)c2ccc(-c3cccc(-c4cc(-c5cccc6ccccc56)nc(-c5ccccc5)n4)c3)cc21.
What is the InChIKey of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?
The InChIKey is CZATTWVKCZBZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2/c1-53(2)46-28-12-13-29-47(46)54(44-26-10-8-23-41(44)42-24-9-11-27-45(42)54)48-31-30-38(33-49(48)53)37-20-14-21-39(32-37)50-34-51(56-52(55-50)36-17-4-3-5-18-36)43-25-15-19-35-16-6-7-22-40(35)43/h3-34H,1-2H3.
What are the key properties of 4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine?
4-[3-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-6-naphthalen-1-yl-2-phenylpyrimidine has a molecular weight of 714.91 g/mol, XLogP of 13.30, 4 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]-6-naphthalen-1-yl-2-phenylpyrimidine is sourced from PubChem (CID 146495038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).