2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine

C47H30N2OS — CID 163674108

IUPAC2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine
SMILESC1=CC2Oc3ccccc3C3(c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4-c4c3ccc3sc5ccccc5c43)C2C=C1
InChIInChI=1S/C47H30N2OS/c1-3-14-29(15-4-1)37-28-38(49-46(48-37)30-16-5-2-6-17-30)31-19-13-22-35-43(31)45-36(26-27-42-44(45)32-18-7-12-25-41(32)51-42)47(35)33-20-8-10-23-39(33)50-40-24-11-9-21-34(40)47/h1-28,33,39H
InChIKeyJFDFDQSSUAEHEL-UHFFFAOYSA-N
MW670.84 g/mol
LogP11.66
Rot. Bonds3

About 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine

2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine (PubChem CID 163674108) has the molecular formula C47H30N2OS and a molecular weight of 670.84 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine
PubChem CID163674108
Molecular FormulaC47H30N2OS
Molecular Weight670.84 g/mol
Exact Mass670.21
IUPAC Name2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine
SMILESC1=CC2Oc3ccccc3C3(c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4-c4c3ccc3sc5ccccc5c43)C2C=C1
InChIInChI=1S/C47H30N2OS/c1-3-14-29(15-4-1)37-28-38(49-46(48-37)30-16-5-2-6-17-30)31-19-13-22-35-43(31)45-36(26-27-42-44(45)32-18-7-12-25-41(32)51-42)47(35)33-20-8-10-23-39(33)50-40-24-11-9-21-34(40)47/h1-28,33,39H
InChIKeyJFDFDQSSUAEHEL-UHFFFAOYSA-N
XLogP11.66
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.84
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine?
The IUPAC name of 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine (CID 163674108) is 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine?
The canonical SMILES for 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine is C1=CC2Oc3ccccc3C3(c4cccc(-c5cc(-c6ccccc6)nc(-c6ccccc6)n5)c4-c4c3ccc3sc5ccccc5c43)C2C=C1.
What is the InChIKey of 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine?
The InChIKey is JFDFDQSSUAEHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N2OS/c1-3-14-29(15-4-1)37-28-38(49-46(48-37)30-16-5-2-6-17-30)31-19-13-22-35-43(31)45-36(26-27-42-44(45)32-18-7-12-25-41(32)51-42)47(35)33-20-8-10-23-39(33)50-40-24-11-9-21-34(40)47/h1-28,33,39H.
What are the key properties of 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine?
2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine has a molecular weight of 670.84 g/mol, XLogP of 11.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-spiro[4a,9a-dihydroxanthene-9,14'-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene]-19'-ylpyrimidine is sourced from PubChem (CID 163674108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).