2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine

C47H28N2O2 — CID 146832113

IUPAC2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccc5c(c34)-c3ccccc3C53c4ccccc4Oc4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H28N2O2/c1-3-13-29(14-4-1)38-28-39(49-46(48-38)30-15-5-2-6-16-30)31-23-24-33-43(27-31)51-42-26-25-37-44(45(33)42)32-17-7-8-18-34(32)47(37)35-19-9-11-21-40(35)50-41-22-12-10-20-36(41)47/h1-28H
InChIKeySEKFYERVXCKELS-UHFFFAOYSA-N
MW652.75 g/mol
LogP11.85
Rot. Bonds3

About 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine

2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine (PubChem CID 146832113) has the molecular formula C47H28N2O2 and a molecular weight of 652.75 g/mol. Its IUPAC name is 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine.

Molecular Properties

Compound Name2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine
PubChem CID146832113
Molecular FormulaC47H28N2O2
Molecular Weight652.75 g/mol
Exact Mass652.22
IUPAC Name2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccc4c(c3)oc3ccc5c(c34)-c3ccccc3C53c4ccccc4Oc4ccccc43)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C47H28N2O2/c1-3-13-29(14-4-1)38-28-39(49-46(48-38)30-15-5-2-6-16-30)31-23-24-33-43(27-31)51-42-26-25-37-44(45(33)42)32-17-7-8-18-34(32)47(37)35-19-9-11-21-40(35)50-41-22-12-10-20-36(41)47/h1-28H
InChIKeySEKFYERVXCKELS-UHFFFAOYSA-N
XLogP11.85
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.75
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-spiro[fluoreno[3,2-b][1]benzofuran-11,9'-xanthene]-3-ylpyrimidine
CID 167340500
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-ylpyrimidine
CID 134573670
2,4-diphenyl-6-(4-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-xanthene]-11-ylphenyl)pyrimidine
CID 148773177
2-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297722
4-dibenzofuran-3-yl-2-phenyl-6-(3-spiro[fluorene-9,9'-xanthene]-2'-ylphenyl)pyrimidine
CID 130378916
2-[6-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 153297762
2,4-diphenyl-6-spiro[fluorene-9,9'-xanthene]-2-ylpyrimidine
CID 139306316
2-[4-[2-(2,6-diphenylpyrimidin-4-yl)-6-spiro[fluorene-9,9'-xanthene]-3'-yl-4-pyridinyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4,6-diphenylpyrimidine
CID 166734087
N-phenyl-N-(4-phenylphenyl)-3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylaniline
CID 162771490
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-11'-yl-1,3,5-triazine
CID 134573663
2,4-diphenyl-6-[3-(3-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene-14,9'-thioxanthene]-2'-ylphenyl)phenyl]pyrimidine
CID 147415682
4-phenyl-6-(4-phenylphenyl)-2-[4-[6'-[4-[6-phenyl-2-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidin-4-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]phenyl]pyrimidine
CID 155305190

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine?
The IUPAC name of 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine (CID 146832113) is 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine.
What is the SMILES notation for 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine?
The canonical SMILES for 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine is c1ccc(-c2cc(-c3ccc4c(c3)oc3ccc5c(c34)-c3ccccc3C53c4ccccc4Oc4ccccc43)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine?
The InChIKey is SEKFYERVXCKELS-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H28N2O2/c1-3-13-29(14-4-1)38-28-39(49-46(48-38)30-15-5-2-6-16-30)31-23-24-33-43(27-31)51-42-26-25-37-44(45(33)42)32-17-7-8-18-34(32)47(37)35-19-9-11-21-40(35)50-41-22-12-10-20-36(41)47/h1-28H.
What are the key properties of 2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine?
2,4-diphenyl-6-spiro[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine has a molecular weight of 652.75 g/mol, XLogP of 11.85, 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[9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene-14,9'-xanthene]-6-ylpyrimidine is sourced from PubChem (CID 146832113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).