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

C47H28N2OS — CID 167126539

IUPAC2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C47H28N2OS/c1-2-12-29(13-3-1)30-22-24-31(25-23-30)46-48-43(45-44(49-46)35-15-5-11-21-42(35)51-45)32-26-27-34-33-14-4-6-16-36(33)47(39(34)28-32)37-17-7-9-19-40(37)50-41-20-10-8-18-38(41)47/h1-28H
InChIKeyNITSWPLYBZTZPP-UHFFFAOYSA-N
MW668.82 g/mol
LogP12.31
Rot. Bonds3

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

2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 167126539) has the molecular formula C47H28N2OS and a molecular weight of 668.82 g/mol. Its IUPAC name is 2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID167126539
Molecular FormulaC47H28N2OS
Molecular Weight668.82 g/mol
Exact Mass668.19
IUPAC Name2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c4sc5ccccc5c4n3)cc2)cc1
InChIInChI=1S/C47H28N2OS/c1-2-12-29(13-3-1)30-22-24-31(25-23-30)46-48-43(45-44(49-46)35-15-5-11-21-42(35)51-45)32-26-27-34-33-14-4-6-16-36(33)47(39(34)28-32)37-17-7-9-19-40(37)50-41-20-10-8-18-38(41)47/h1-28H
InChIKeyNITSWPLYBZTZPP-UHFFFAOYSA-N
XLogP12.31
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.82
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-phenylphenyl)-4-[3-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928738
2-(10-phenylanthracen-9-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126480
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-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-(2'-phenylspiro[fluorene-9,9'-xanthene]-3-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 170928774
2-(4-diphenylphosphorylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3'-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126683
4-spiro[fluorene-9,9'-xanthene]-3-yl-2-triphenylen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126680
2-(9-phenylcarbazol-3-yl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170928875
2-(3-dibenzothiophen-4-ylphenyl)-4-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-2-yl-1,3,5-triazine
CID 166024897
2-(3-phenyl-5-pyridin-3-ylphenyl)-4-spiro[fluorene-9,9'-xanthene]-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126884
2-(4-phenylphenyl)-4-spiro[benzo[b]fluorene-11,9'-xanthene]-4-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 167126671
2-naphthalen-1-yl-4-[2-(3-spiro[fluorene-9,9'-xanthene]-2-ylphenyl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 170928850

Frequently Asked Questions

What is the IUPAC name of 2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine (CID 167126539) is 2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2ccc(-c3nc(-c4ccc5c(c4)C4(c6ccccc6Oc6ccccc64)c4ccccc4-5)c4sc5ccccc5c4n3)cc2)cc1.
What is the InChIKey of 2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is NITSWPLYBZTZPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2OS/c1-2-12-29(13-3-1)30-22-24-31(25-23-30)46-48-43(45-44(49-46)35-15-5-11-21-42(35)51-45)32-26-27-34-33-14-4-6-16-36(33)47(39(34)28-32)37-17-7-9-19-40(37)50-41-20-10-8-18-38(41)47/h1-28H.
What are the key properties of 2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine?
2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 668.82 g/mol, XLogP of 12.31, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-phenylphenyl)-4-spiro[fluorene-9,9'-xanthene]-2-yl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 167126539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).