2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

C53H34N2OS — CID 167126816

IUPAC2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=C2Oc3ccccc3C3(C2=CCC1)c1ccccc1-c1cc(-c2ccc(-c4nc(-c5ccccc5-c5ccccc5)nc5c4sc4ccccc45)cc2)ccc13
InChIInChI=1S/C53H34N2OS/c1-2-14-34(15-3-1)37-16-4-5-18-39(37)52-54-49(51-50(55-52)40-19-7-13-25-48(40)57-51)35-28-26-33(27-29-35)36-30-31-43-41(32-36)38-17-6-8-20-42(38)53(43)44-21-9-11-23-46(44)56-47-24-12-10-22-45(47)53/h1-9,11,13-32H,10,12H2
InChIKeyLQPXBGRXTXOUEP-UHFFFAOYSA-N
MW746.94 g/mol
LogP13.82
Rot. Bonds4

About 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine

2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126816) has the molecular formula C53H34N2OS and a molecular weight of 746.94 g/mol. Its IUPAC name is 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126816
Molecular FormulaC53H34N2OS
Molecular Weight746.94 g/mol
Exact Mass746.24
IUPAC Name2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
SMILESC1=C2Oc3ccccc3C3(C2=CCC1)c1ccccc1-c1cc(-c2ccc(-c4nc(-c5ccccc5-c5ccccc5)nc5c4sc4ccccc45)cc2)ccc13
InChIInChI=1S/C53H34N2OS/c1-2-14-34(15-3-1)37-16-4-5-18-39(37)52-54-49(51-50(55-52)40-19-7-13-25-48(40)57-51)35-28-26-33(27-29-35)36-30-31-43-41(32-36)38-17-6-8-20-42(38)53(43)44-21-9-11-23-46(44)56-47-24-12-10-22-45(47)53/h1-9,11,13-32H,10,12H2
InChIKeyLQPXBGRXTXOUEP-UHFFFAOYSA-N
XLogP13.82
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.94
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-diphenylphosphorylphenyl)-4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-2'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126478
2-[4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 146689000
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-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884
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-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850
2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126480
2-(4-naphthalen-1-ylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928752
4-[8-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-2-yl]-2-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 153297833

Frequently Asked Questions

What is the IUPAC name of 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine (CID 167126816) is 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is C1=C2Oc3ccccc3C3(C2=CCC1)c1ccccc1-c1cc(-c2ccc(-c4nc(-c5ccccc5-c5ccccc5)nc5c4sc4ccccc45)cc2)ccc13.
What is the InChIKey of 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is LQPXBGRXTXOUEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H34N2OS/c1-2-14-34(15-3-1)37-16-4-5-18-39(37)52-54-49(51-50(55-52)40-19-7-13-25-48(40)57-51)35-28-26-33(27-29-35)36-30-31-43-41(32-36)38-17-6-8-20-42(38)53(43)44-21-9-11-23-46(44)56-47-24-12-10-22-45(47)53/h1-9,11,13-32H,10,12H2.
What are the key properties of 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine?
2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 746.94 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-phenylphenyl)-4-(4-spiro[2,3-dihydroxanthene-9,9'-fluorene]-3'-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).