2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

C53H30N2O2S — CID 170928761

IUPAC2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccc(-c5cccc6c5-c5ccccc5C65c6ccccc6Oc6ccccc65)cc34)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C53H30N2O2S/c1-2-13-31(14-3-1)52-54-49(51-50(55-52)37-16-5-9-22-43(37)57-51)33-25-27-35-38-29-32(26-28-46(38)58-47(35)30-33)34-17-12-21-42-48(34)36-15-4-6-18-39(36)53(42)40-19-7-10-23-44(40)56-45-24-11-8-20-41(45)53/h1-30H
InChIKeyUUXHNKBSJKQIAW-UHFFFAOYSA-N
MW758.90 g/mol
LogP14.21
Rot. Bonds3

About 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine

2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 170928761) has the molecular formula C53H30N2O2S and a molecular weight of 758.90 g/mol. Its IUPAC name is 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
PubChem CID170928761
Molecular FormulaC53H30N2O2S
Molecular Weight758.90 g/mol
Exact Mass758.20
IUPAC Name2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)sc3ccc(-c5cccc6c5-c5ccccc5C65c6ccccc6Oc6ccccc65)cc34)c3oc4ccccc4c3n2)cc1
InChIInChI=1S/C53H30N2O2S/c1-2-13-31(14-3-1)52-54-49(51-50(55-52)37-16-5-9-22-43(37)57-51)33-25-27-35-38-29-32(26-28-46(38)58-47(35)30-33)34-17-12-21-42-48(34)36-15-4-6-18-39(36)53(42)40-19-7-10-23-44(40)56-45-24-11-8-20-41(45)53/h1-30H
InChIKeyUUXHNKBSJKQIAW-UHFFFAOYSA-N
XLogP14.21
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.90
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenylphenyl)-4-(4-spiro[fluorene-9,9'-xanthene]-4-ylphenyl)-[1]benzofuro[3,2-d]pyrimidine
CID 170928881
2-[4-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 146920212
2-phenyl-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 170928812
4-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519215
2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-2-phenyl-[1]benzofuro[2,3-d]pyrimidine;2-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine;2-[4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 162059090
2-dibenzothiophen-3-yl-4-[8-(9,9-diphenylfluoren-4-yl)dibenzofuran-1-yl]-6-phenyl-1,3,5-triazine
CID 166002399
4-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-3-yl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 142519265
2-[9-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-2-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-3-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine;2-[9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)dibenzofuran-2-yl]-4-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 159196754
4-[3-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-3-yl]phenyl]-2-phenyl-[1]benzofuro[3,2-d]pyrimidine
CID 153309597
2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-4'-yldibenzofuran-2-yl)-1,3,5-triazine;2,4-diphenyl-6-(7-spiro[cyclohexane-1,9'-fluorene]-4'-yldibenzothiophen-3-yl)-1,3,5-triazine;2,4-diphenyl-6-(8-spiro[cyclohexane-1,9'-fluorene]-4'-yldibenzothiophen-2-yl)-1,3,5-triazine
CID 159965592
4-[4-[3-[2'-[2-(6-dibenzothiophen-3-yl-2-phenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]phenyl]naphthalen-1-yl]-2-phenyl-6-[2-[4-[7-[2-phenyl-6-(2-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidin-4-yl]naphthalen-2-yl]spiro[fluorene-9,9'-xanthene]-2'-yl]phenyl]pyrimidine
CID 166710566
2-dibenzothiophen-1-yl-4-dibenzothiophen-3-yl-6-[8-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]dibenzofuran-1-yl]-1,3,5-triazine
CID 156734636

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine (CID 170928761) is 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is c1ccc(-c2nc(-c3ccc4c(c3)sc3ccc(-c5cccc6c5-c5ccccc5C65c6ccccc6Oc6ccccc65)cc34)c3oc4ccccc4c3n2)cc1.
What is the InChIKey of 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is UUXHNKBSJKQIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H30N2O2S/c1-2-13-31(14-3-1)52-54-49(51-50(55-52)37-16-5-9-22-43(37)57-51)33-25-27-35-38-29-32(26-28-46(38)58-47(35)30-33)34-17-12-21-42-48(34)36-15-4-6-18-39(36)53(42)40-19-7-10-23-44(40)56-45-24-11-8-20-41(45)53/h1-30H.
What are the key properties of 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine?
2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 758.90 g/mol, XLogP of 14.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(8-spiro[fluorene-9,9'-xanthene]-4-yldibenzothiophen-3-yl)-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 170928761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).