4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine

C49H35N3 — CID 166995778

IUPAC4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccc6)n5)cc4)ccc32)c2ccccc21
InChIInChI=1S/C49H35N3/c1-48(2)40-18-8-10-20-42(40)49(43-21-11-9-19-41(43)48)38-17-7-6-16-36(38)37-30-35(27-28-39(37)49)32-23-25-33(26-24-32)45-31-46(44-22-12-13-29-50-44)52-47(51-45)34-14-4-3-5-15-34/h3-31H,1-2H3
InChIKeyOMZSAZRRCHOJTJ-UHFFFAOYSA-N
MW665.84 g/mol
LogP11.54
Rot. Bonds4

About 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine

4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine (PubChem CID 166995778) has the molecular formula C49H35N3 and a molecular weight of 665.84 g/mol. Its IUPAC name is 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
PubChem CID166995778
Molecular FormulaC49H35N3
Molecular Weight665.84 g/mol
Exact Mass665.28
IUPAC Name4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccc6)n5)cc4)ccc32)c2ccccc21
InChIInChI=1S/C49H35N3/c1-48(2)40-18-8-10-20-42(40)49(43-21-11-9-19-41(43)48)38-17-7-6-16-36(38)37-30-35(27-28-39(37)49)32-23-25-33(26-24-32)45-31-46(44-22-12-13-29-50-44)52-47(51-45)34-14-4-3-5-15-34/h3-31H,1-2H3
InChIKeyOMZSAZRRCHOJTJ-UHFFFAOYSA-N
XLogP11.54
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.84
LogP ≤ 511.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)-4-phenyl-6-(4-pyridin-2-ylphenyl)-1,3,5-triazine
CID 142504737
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142504402
4-[4-(9,9-dimethylspiro[anthracene-10,9'-thioxanthene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine
CID 166995592
4-phenyl-6-pyridin-2-yl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 130380006
2-(4-phenylphenyl)-4-(4-pyridin-2-ylphenyl)-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidine
CID 146631999
2-[4-[3-(9,9-dimethylfluoren-3-yl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 121450705
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146495829
4-phenyl-6-(4-phenylphenyl)-2-[4-[3-(9,9'-spirobi[fluorene]-3-yl)phenyl]phenyl]pyrimidine
CID 167344509
2,4-diphenyl-6-[4-[6'-(4-pyridin-2-ylphenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 167178462
2-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 166995942
2-[3-(9,9-dimethylfluoren-3-yl)-5-pyridin-2-ylphenyl]-4,6-diphenyl-1,3,5-triazine
CID 129292703

Frequently Asked Questions

What is the IUPAC name of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine?
The IUPAC name of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine (CID 166995778) is 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine.
What is the SMILES notation for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine?
The canonical SMILES for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3cc(-c4ccc(-c5cc(-c6ccccn6)nc(-c6ccccc6)n5)cc4)ccc32)c2ccccc21.
What is the InChIKey of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine?
The InChIKey is OMZSAZRRCHOJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H35N3/c1-48(2)40-18-8-10-20-42(40)49(43-21-11-9-19-41(43)48)38-17-7-6-16-36(38)37-30-35(27-28-39(37)49)32-23-25-33(26-24-32)45-31-46(44-22-12-13-29-50-44)52-47(51-45)34-14-4-3-5-15-34/h3-31H,1-2H3.
What are the key properties of 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine?
4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine has a molecular weight of 665.84 g/mol, XLogP of 11.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-2-phenyl-6-pyridin-2-ylpyrimidine is sourced from PubChem (CID 166995778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).