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

C56H38N2S — CID 146495560

IUPAC4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccccc4-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccccc5)n4)cccc32)c2ccccc21
InChIInChI=1S/C56H38N2S/c1-55(2)44-25-11-13-27-46(44)56(47-28-14-12-26-45(47)55)43-24-10-8-22-42(43)53-41(23-16-29-48(53)56)37-19-6-7-20-38(37)50-34-49(57-54(58-50)35-17-4-3-5-18-35)36-31-32-40-39-21-9-15-30-51(39)59-52(40)33-36/h3-34H,1-2H3
InChIKeyAEHZLWPFRJMZCT-UHFFFAOYSA-N
MW771.00 g/mol
LogP14.51
Rot. Bonds4

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

4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine (PubChem CID 146495560) has the molecular formula C56H38N2S and a molecular weight of 771.00 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine
PubChem CID146495560
Molecular FormulaC56H38N2S
Molecular Weight771.00 g/mol
Exact Mass770.28
IUPAC Name4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccccc4-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccccc5)n4)cccc32)c2ccccc21
InChIInChI=1S/C56H38N2S/c1-55(2)44-25-11-13-27-46(44)56(47-28-14-12-26-45(47)55)43-24-10-8-22-42(43)53-41(23-16-29-48(53)56)37-19-6-7-20-38(37)50-34-49(57-54(58-50)35-17-4-3-5-18-35)36-31-32-40-39-21-9-15-30-51(39)59-52(40)33-36/h3-34H,1-2H3
InChIKeyAEHZLWPFRJMZCT-UHFFFAOYSA-N
XLogP14.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.00
LogP ≤ 514.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-dibenzothiophen-3-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168777142
2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995664
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
CID 146495307
4-dibenzothiophen-2-yl-6-[4-(9,9-dimethylfluoren-4-yl)naphthalen-1-yl]-2-phenylpyrimidine
CID 168779750
4-(6-dibenzothiophen-3-ylnaphthalen-2-yl)-6-(11,11-dimethylbenzo[b]fluoren-4-yl)-2-phenylpyrimidine
CID 176794350
4-(2-dibenzothiophen-3-ylphenyl)-6-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176793358
4-(3-dibenzothiophen-2-ylphenyl)-6-[2-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 176794507
4-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)naphthalen-1-yl]phenyl]-2,6-diphenylpyrimidine
CID 153302478
4-(3-dibenzothiophen-2-yl-5-naphthalen-1-ylphenyl)-6-[2-(9,9-dimethylfluoren-4-yl)phenyl]-2-phenylpyrimidine
CID 171585654
4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388531
2-dibenzothiophen-2-yl-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-2-yl-4-(9,9-diphenylfluoren-2-yl)-6-phenyl-1,3,5-triazine;2-dibenzothiophen-3-yl-4-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)-1,3,5-triazine
CID 164955219
4-(3-dibenzothiophen-2-yl-5-phenylphenyl)-2-phenyl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 171585547

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine?
The IUPAC name of 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine (CID 146495560) is 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine.
What is the SMILES notation for 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine?
The canonical SMILES for 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3-c3c(-c4ccccc4-c4cc(-c5ccc6c(c5)sc5ccccc56)nc(-c5ccccc5)n4)cccc32)c2ccccc21.
What is the InChIKey of 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine?
The InChIKey is AEHZLWPFRJMZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H38N2S/c1-55(2)44-25-11-13-27-46(44)56(47-28-14-12-26-45(47)55)43-24-10-8-22-42(43)53-41(23-16-29-48(53)56)37-19-6-7-20-38(37)50-34-49(57-54(58-50)35-17-4-3-5-18-35)36-31-32-40-39-21-9-15-30-51(39)59-52(40)33-36/h3-34H,1-2H3.
What are the key properties of 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine?
4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine has a molecular weight of 771.00 g/mol, XLogP of 14.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine is sourced from PubChem (CID 146495560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).