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

C59H36N2OS — CID 170928738

IUPAC2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6ccc7c(c6)C6(c8ccccc8Oc8ccccc86)c6ccccc6-7)c5)c4)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C59H36N2OS/c1-2-14-37(15-3-1)38-28-30-39(31-29-38)58-60-55(57-56(61-58)47-21-5-11-27-54(47)63-57)44-19-13-18-42(35-44)40-16-12-17-41(34-40)43-32-33-46-45-20-4-6-22-48(45)59(51(46)36-43)49-23-7-9-25-52(49)62-53-26-10-8-24-50(53)59/h1-36H
InChIKeyKHZPOOUENDDIGP-UHFFFAOYSA-N
MW821.02 g/mol
LogP15.65
Rot. Bonds5

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

2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 170928738) has the molecular formula C59H36N2OS and a molecular weight of 821.02 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID170928738
Molecular FormulaC59H36N2OS
Molecular Weight821.02 g/mol
Exact Mass820.25
IUPAC Name2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6ccc7c(c6)C6(c8ccccc8Oc8ccccc86)c6ccccc6-7)c5)c4)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C59H36N2OS/c1-2-14-37(15-3-1)38-28-30-39(31-29-38)58-60-55(57-56(61-58)47-21-5-11-27-54(47)63-57)44-19-13-18-42(35-44)40-16-12-17-41(34-40)43-32-33-46-45-20-4-6-22-48(45)59(51(46)36-43)49-23-7-9-25-52(49)62-53-26-10-8-24-50(53)59/h1-36H
InChIKeyKHZPOOUENDDIGP-UHFFFAOYSA-N
XLogP15.65
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.02
LogP ≤ 515.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126539
2-naphthalen-2-yl-4-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928885
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
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-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 166024897
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-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126683
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine (CID 170928738) is 2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4cccc(-c5cccc(-c6ccc7c(c6)C6(c8ccccc8Oc8ccccc86)c6ccccc6-7)c5)c4)c4sc5ccccc5c4n3)cc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is KHZPOOUENDDIGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H36N2OS/c1-2-14-37(15-3-1)38-28-30-39(31-29-38)58-60-55(57-56(61-58)47-21-5-11-27-54(47)63-57)44-19-13-18-42(35-44)40-16-12-17-41(34-40)43-32-33-46-45-20-4-6-22-48(45)59(51(46)36-43)49-23-7-9-25-52(49)62-53-26-10-8-24-50(53)59/h1-36H.
What are the key properties of 2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 821.02 g/mol, XLogP of 15.65, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 170928738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).