2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

C57H32N2O2S — CID 167126773

IUPAC2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4oc5cccc(-c6cccc7c6-c6c(ccc8ccccc68)C76c7ccccc7Oc7ccccc76)c5c4c3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C57H32N2O2S/c1-2-15-34(16-3-1)56-58-53(55-54(59-56)39-18-6-11-27-49(39)62-55)35-29-31-45-40(32-35)50-37(20-13-26-48(50)60-45)38-19-12-23-43-52(38)51-36-17-5-4-14-33(36)28-30-44(51)57(43)41-21-7-9-24-46(41)61-47-25-10-8-22-42(47)57/h1-32H
InChIKeyWDIOCAXJXLTKNE-UHFFFAOYSA-N
MW808.96 g/mol
LogP15.37
Rot. Bonds3

About 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126773) has the molecular formula C57H32N2O2S and a molecular weight of 808.96 g/mol. Its IUPAC name is 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126773
Molecular FormulaC57H32N2O2S
Molecular Weight808.96 g/mol
Exact Mass808.22
IUPAC Name2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4oc5cccc(-c6cccc7c6-c6c(ccc8ccccc68)C76c7ccccc7Oc7ccccc76)c5c4c3)c3sc4ccccc4c3n2)cc1
InChIInChI=1S/C57H32N2O2S/c1-2-15-34(16-3-1)56-58-53(55-54(59-56)39-18-6-11-27-49(39)62-55)35-29-31-45-40(32-35)50-37(20-13-26-48(50)60-45)38-19-12-23-43-52(38)51-36-17-5-4-14-33(36)28-30-44(51)57(43)41-21-7-9-24-46(41)61-47-25-10-8-22-42(47)57/h1-32H
InChIKeyWDIOCAXJXLTKNE-UHFFFAOYSA-N
XLogP15.37
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.96
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928785
2-phenyl-4-[9-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]dibenzofuran-2-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 148816222
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-(4-naphthalen-1-ylphenyl)-4-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
4-naphthalen-2-yl-2-(8-phenyldibenzofuran-1-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170091735
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-phenanthren-9-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928757

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 167126773) is 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4oc5cccc(-c6cccc7c6-c6c(ccc8ccccc68)C76c7ccccc7Oc7ccccc76)c5c4c3)c3sc4ccccc4c3n2)cc1.
What is the InChIKey of 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is WDIOCAXJXLTKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32N2O2S/c1-2-15-34(16-3-1)56-58-53(55-54(59-56)39-18-6-11-27-49(39)62-55)35-29-31-45-40(32-35)50-37(20-13-26-48(50)60-45)38-19-12-23-43-52(38)51-36-17-5-4-14-33(36)28-30-44(51)57(43)41-21-7-9-24-46(41)61-47-25-10-8-22-42(47)57/h1-32H.
What are the key properties of 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 808.96 g/mol, XLogP of 15.37, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(9-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yldibenzofuran-2-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).