2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine

C87H51N5O2S — CID 146343085

IUPAC2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccn3)nc(-c3ccc4c(c3)Oc3ccc(-c5ccc(-c6cc(-c7ccc8c(c7)sc7ccccc78)nc(-c7ccc8c(c7)Oc7ccccc7C87c8ccccc8-c8ccccc87)n6)cc5)cc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C87H51N5O2S/c1-2-18-53(19-3-1)75-51-77(73-30-16-17-45-88-73)92-85(90-75)58-39-43-71-81(48-58)94-79-44-40-55(46-72(79)87(71)67-27-11-6-22-61(67)62-23-7-12-28-68(62)87)52-33-35-54(36-34-52)74-50-76(56-37-41-64-63-24-8-15-32-82(63)95-83(64)49-56)91-84(89-74)57-38-42-70-80(47-57)93-78-31-14-13-29-69(78)86(70)65-25-9-4-20-59(65)60-21-5-10-26-66(60)86/h1-51H
InChIKeyBVNQUCXKYTYMKP-UHFFFAOYSA-N
MW1230.46 g/mol
LogP21.64
Rot. Bonds7

About 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine

2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine (PubChem CID 146343085) has the molecular formula C87H51N5O2S and a molecular weight of 1230.46 g/mol. Its IUPAC name is 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine.

Molecular Properties

Compound Name2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine
PubChem CID146343085
Molecular FormulaC87H51N5O2S
Molecular Weight1230.46 g/mol
Exact Mass1229.38
IUPAC Name2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine
SMILESc1ccc(-c2cc(-c3ccccn3)nc(-c3ccc4c(c3)Oc3ccc(-c5ccc(-c6cc(-c7ccc8c(c7)sc7ccccc78)nc(-c7ccc8c(c7)Oc7ccccc7C87c8ccccc8-c8ccccc87)n6)cc5)cc3C43c4ccccc4-c4ccccc43)n2)cc1
InChIInChI=1S/C87H51N5O2S/c1-2-18-53(19-3-1)75-51-77(73-30-16-17-45-88-73)92-85(90-75)58-39-43-71-81(48-58)94-79-44-40-55(46-72(79)87(71)67-27-11-6-22-61(67)62-23-7-12-28-68(62)87)52-33-35-54(36-34-52)74-50-76(56-37-41-64-63-24-8-15-32-82(63)95-83(64)49-56)91-84(89-74)57-38-42-70-80(47-57)93-78-31-14-13-29-69(78)86(70)65-25-9-4-20-59(65)60-21-5-10-26-66(60)86/h1-51H
InChIKeyBVNQUCXKYTYMKP-UHFFFAOYSA-N
XLogP21.64
TPSA82.91 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001230.46
LogP ≤ 521.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine?
The IUPAC name of 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine (CID 146343085) is 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine.
What is the SMILES notation for 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine?
The canonical SMILES for 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine is c1ccc(-c2cc(-c3ccccn3)nc(-c3ccc4c(c3)Oc3ccc(-c5ccc(-c6cc(-c7ccc8c(c7)sc7ccccc78)nc(-c7ccc8c(c7)Oc7ccccc7C87c8ccccc8-c8ccccc87)n6)cc5)cc3C43c4ccccc4-c4ccccc43)n2)cc1.
What is the InChIKey of 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine?
The InChIKey is BVNQUCXKYTYMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C87H51N5O2S/c1-2-18-53(19-3-1)75-51-77(73-30-16-17-45-88-73)92-85(90-75)58-39-43-71-81(48-58)94-79-44-40-55(46-72(79)87(71)67-27-11-6-22-61(67)62-23-7-12-28-68(62)87)52-33-35-54(36-34-52)74-50-76(56-37-41-64-63-24-8-15-32-82(63)95-83(64)49-56)91-84(89-74)57-38-42-70-80(47-57)93-78-31-14-13-29-69(78)86(70)65-25-9-4-20-59(65)60-21-5-10-26-66(60)86/h1-51H.
What are the key properties of 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine?
2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine has a molecular weight of 1230.46 g/mol, XLogP of 21.64, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7'-[4-(6-dibenzothiophen-3-yl-2-spiro[fluorene-9,9'-xanthene]-3'-ylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-yl]-4-phenyl-6-pyridin-2-ylpyrimidine is sourced from PubChem (CID 146343085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).