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

C50H34N2OS — CID 146495613

IUPAC2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3ccccc32)c2cc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc21
InChIInChI=1S/C50H34N2OS/c1-49(2)36-17-7-8-18-38(36)50(39-19-9-11-21-44(39)53-45-22-12-10-20-40(45)50)41-28-32(25-27-37(41)49)43-30-42(31-14-4-3-5-15-31)51-48(52-43)33-24-26-35-34-16-6-13-23-46(34)54-47(35)29-33/h3-30H,1-2H3
InChIKeyKVHITZWQTSKVMX-UHFFFAOYSA-N
MW710.90 g/mol
LogP12.97
Rot. Bonds3

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

2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine (PubChem CID 146495613) has the molecular formula C50H34N2OS and a molecular weight of 710.90 g/mol. Its IUPAC name is 2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine.

Molecular Properties

Compound Name2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine
PubChem CID146495613
Molecular FormulaC50H34N2OS
Molecular Weight710.90 g/mol
Exact Mass710.24
IUPAC Name2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine
SMILESCC1(C)c2ccccc2C2(c3ccccc3Oc3ccccc32)c2cc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc21
InChIInChI=1S/C50H34N2OS/c1-49(2)36-17-7-8-18-38(36)50(39-19-9-11-21-44(39)53-45-22-12-10-20-40(45)50)41-28-32(25-27-37(41)49)43-30-42(31-14-4-3-5-15-31)51-48(52-43)33-24-26-35-34-16-6-13-23-46(34)54-47(35)29-33/h3-30H,1-2H3
InChIKeyKVHITZWQTSKVMX-UHFFFAOYSA-N
XLogP12.97
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.90
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-dibenzothiophen-3-yl-4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146495858
4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137388664
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-fluorene]-2-yl)phenyl]-6-phenylpyrimidine
CID 146495307
4-dibenzothiophen-3-yl-2-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388531
2-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-4-phenylquinazoline
CID 166996088
4-dibenzothiophen-3-yl-6-phenyl-2-(3-spiro[1,2-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 155443161
4-dibenzothiophen-3-yl-6-[2-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-2-phenylpyrimidine
CID 146495560
2-dibenzothiophen-3-yl-4-[2-(10,10-dimethylspiro[anthracene-9,9'-thioxanthene]-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 166995808
2,4-diphenyl-6-spiro[fluoreno[2,3-b][1]benzothiole-7,9'-xanthene]-9-yl-1,3,5-triazine
CID 167340545
4-dibenzothiophen-3-yl-2-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(4-phenylphenyl)pyrimidine
CID 168777570
4-(4-dibenzothiophen-3-ylphenyl)-2-(9,9-dimethylfluoren-2-yl)-6-(9,9-diphenylfluoren-2-yl)pyrimidine
CID 171602444
9-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-xanthene]-2'-yl)-6-phenylpyrimidin-2-yl]phenyl]carbazole
CID 166995555

Frequently Asked Questions

What is the IUPAC name of 2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine?
The IUPAC name of 2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine (CID 146495613) is 2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine.
What is the SMILES notation for 2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine?
The canonical SMILES for 2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine is CC1(C)c2ccccc2C2(c3ccccc3Oc3ccccc32)c2cc(-c3cc(-c4ccccc4)nc(-c4ccc5c(c4)sc4ccccc45)n3)ccc21.
What is the InChIKey of 2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine?
The InChIKey is KVHITZWQTSKVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34N2OS/c1-49(2)36-17-7-8-18-38(36)50(39-19-9-11-21-44(39)53-45-22-12-10-20-40(45)50)41-28-32(25-27-37(41)49)43-30-42(31-14-4-3-5-15-31)51-48(52-43)33-24-26-35-34-16-6-13-23-46(34)54-47(35)29-33/h3-30H,1-2H3.
What are the key properties of 2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine?
2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine has a molecular weight of 710.90 g/mol, XLogP of 12.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-dibenzothiophen-3-yl-4-(10,10-dimethylspiro[anthracene-9,9'-xanthene]-2-yl)-6-phenylpyrimidine is sourced from PubChem (CID 146495613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).