2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine

C49H30N2OS — CID 163675381

IUPAC2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4cc5ccsc5cc43)cc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C49H30N2OS/c1-3-13-31(14-4-1)35-17-7-8-19-37(35)44-30-43(50-48(51-44)32-15-5-2-6-16-32)33-23-24-41-46(28-33)52-45-22-12-11-21-40(45)49(41)39-20-10-9-18-36(39)38-27-34-25-26-53-47(34)29-42(38)49/h1-30H
InChIKeyJGFMDUOUZIMFLF-UHFFFAOYSA-N
MW694.86 g/mol
LogP12.83
Rot. Bonds4

About 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine

2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine (PubChem CID 163675381) has the molecular formula C49H30N2OS and a molecular weight of 694.86 g/mol. Its IUPAC name is 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine.

Molecular Properties

Compound Name2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine
PubChem CID163675381
Molecular FormulaC49H30N2OS
Molecular Weight694.86 g/mol
Exact Mass694.21
IUPAC Name2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine
SMILESc1ccc(-c2nc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4cc5ccsc5cc43)cc(-c3ccccc3-c3ccccc3)n2)cc1
InChIInChI=1S/C49H30N2OS/c1-3-13-31(14-4-1)35-17-7-8-19-37(35)44-30-43(50-48(51-44)32-15-5-2-6-16-32)33-23-24-41-46(28-33)52-45-22-12-11-21-40(45)49(41)39-20-10-9-18-36(39)38-27-34-25-26-53-47(34)29-42(38)49/h1-30H
InChIKeyJGFMDUOUZIMFLF-UHFFFAOYSA-N
XLogP12.83
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.86
LogP ≤ 512.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine?
The IUPAC name of 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine (CID 163675381) is 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine.
What is the SMILES notation for 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine?
The canonical SMILES for 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine is c1ccc(-c2nc(-c3ccc4c(c3)Oc3ccccc3C43c4ccccc4-c4cc5ccsc5cc43)cc(-c3ccccc3-c3ccccc3)n2)cc1.
What is the InChIKey of 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine?
The InChIKey is JGFMDUOUZIMFLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N2OS/c1-3-13-31(14-4-1)35-17-7-8-19-37(35)44-30-43(50-48(51-44)32-15-5-2-6-16-32)33-23-24-41-46(28-33)52-45-22-12-11-21-40(45)49(41)39-20-10-9-18-36(39)38-27-34-25-26-53-47(34)29-42(38)49/h1-30H.
What are the key properties of 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine?
2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine has a molecular weight of 694.86 g/mol, XLogP of 12.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(2-phenylphenyl)-6-spiro[indeno[1,2-f][1]benzothiole-9,9'-xanthene]-3'-ylpyrimidine is sourced from PubChem (CID 163675381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).