2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine

C63H36N2O2S — CID 167126772

IUPAC2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4c(-c6cccc7c6-c6cc8ccccc8cc6C76c7ccccc7Oc7ccccc76)cccc45)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C63H36N2O2S/c1-2-16-37(17-3-1)38-20-12-21-41(34-38)62-64-57-46-22-6-11-33-55(46)68-61(57)58(65-62)47-27-14-26-45-44-25-13-24-43(59(44)67-60(45)47)42-23-15-30-51-56(42)48-35-39-18-4-5-19-40(39)36-52(48)63(51)49-28-7-9-31-53(49)66-54-32-10-8-29-50(54)63/h1-36H
InChIKeyUWDXWGOVJZLAHT-UHFFFAOYSA-N
MW885.06 g/mol
LogP17.03
Rot. Bonds4

About 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine

2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126772) has the molecular formula C63H36N2O2S and a molecular weight of 885.06 g/mol. Its IUPAC name is 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126772
Molecular FormulaC63H36N2O2S
Molecular Weight885.06 g/mol
Exact Mass884.25
IUPAC Name2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4c(-c6cccc7c6-c6cc8ccccc8cc6C76c7ccccc7Oc7ccccc76)cccc45)c4sc5ccccc5c4n3)c2)cc1
InChIInChI=1S/C63H36N2O2S/c1-2-16-37(17-3-1)38-20-12-21-41(34-38)62-64-57-46-22-6-11-33-55(46)68-61(57)58(65-62)47-27-14-26-45-44-25-13-24-43(59(44)67-60(45)47)42-23-15-30-51-56(42)48-35-39-18-4-5-19-40(39)36-52(48)63(51)49-28-7-9-31-53(49)66-54-32-10-8-29-50(54)63/h1-36H
InChIKeyUWDXWGOVJZLAHT-UHFFFAOYSA-N
XLogP17.03
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.06
LogP ≤ 517.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
2-naphthalen-2-yl-4-(4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928833
2-naphthalen-2-yl-4-spiro[benzo[c]fluorene-7,9'-xanthene]-11-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126604
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928887
2-phenyl-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-2-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 170928812
2,7-diphenyl-4-(2-spiro[benzo[a]fluorene-11,9'-xanthene]-7-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 167126564
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
2-pyridin-3-yl-4-spiro[fluorene-9,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126769

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine (CID 167126772) is 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2cccc(-c3nc(-c4cccc5c4oc4c(-c6cccc7c6-c6cc8ccccc8cc6C76c7ccccc7Oc7ccccc76)cccc45)c4sc5ccccc5c4n3)c2)cc1.
What is the InChIKey of 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is UWDXWGOVJZLAHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H36N2O2S/c1-2-16-37(17-3-1)38-20-12-21-41(34-38)62-64-57-46-22-6-11-33-55(46)68-61(57)58(65-62)47-27-14-26-45-44-25-13-24-43(59(44)67-60(45)47)42-23-15-30-51-56(42)48-35-39-18-4-5-19-40(39)36-52(48)63(51)49-28-7-9-31-53(49)66-54-32-10-8-29-50(54)63/h1-36H.
What are the key properties of 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 885.06 g/mol, XLogP of 17.03, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylphenyl)-4-(6-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yldibenzofuran-4-yl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).