5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]

C68H43N3 — CID 168855083

IUPAC5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4nc5c(c6ccccc46)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)c2)cc1
InChIInChI=1S/C68H43N3/c1-5-21-44(22-6-1)48-37-49(45-23-7-2-8-24-45)40-52(39-48)62-43-63(53-41-50(46-25-9-3-10-26-46)38-51(42-53)47-27-11-4-12-28-47)70-67(69-62)66-57-32-14-13-31-56(57)64-65(71-66)58-33-17-20-36-61(58)68(64)59-34-18-15-29-54(59)55-30-16-19-35-60(55)68/h1-43H
InChIKeyGKADFDHOHZWJSU-UHFFFAOYSA-N
MW902.11 g/mol
LogP17.04
Rot. Bonds7

About 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]

5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (PubChem CID 168855083) has the molecular formula C68H43N3 and a molecular weight of 902.11 g/mol. Its IUPAC name is 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline].

Molecular Properties

Compound Name5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
PubChem CID168855083
Molecular FormulaC68H43N3
Molecular Weight902.11 g/mol
Exact Mass901.35
IUPAC Name5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4nc5c(c6ccccc46)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)c2)cc1
InChIInChI=1S/C68H43N3/c1-5-21-44(22-6-1)48-37-49(45-23-7-2-8-24-45)40-52(39-48)62-43-63(53-41-50(46-25-9-3-10-26-46)38-51(42-53)47-27-11-4-12-28-47)70-67(69-62)66-57-32-14-13-31-56(57)64-65(71-66)58-33-17-20-36-61(58)68(64)59-34-18-15-29-54(59)55-30-16-19-35-60(55)68/h1-43H
InChIKeyGKADFDHOHZWJSU-UHFFFAOYSA-N
XLogP17.04
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.11
LogP ≤ 517.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] with MolForge

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Related Compounds

5'-[4-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
CID 168855074
5'-(4-dibenzofuran-1-yl-6-phenylpyrimidin-2-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
CID 166898671
5'-[4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
CID 168855115
5'-(2-phenylquinazolin-4-yl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
CID 168855192
5-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[indeno[1,2-c]isoquinoline-11,9'-xanthene]
CID 168854982
5'-(4-triphenylen-2-ylphenyl)spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]
CID 168855230
4,6-bis(3-phenylphenyl)-2-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylpyrimidine
CID 165152179
2-phenyl-6-(3-phenylphenyl)-4-(3-spiro[benzo[a]fluorene-11,9'-fluorene]-6-ylphenyl)pyridine
CID 165152302
CID 134451054
CID 134451054
4-(3,5-diphenylphenyl)-6-(3-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 153288013
4-(3,5-diphenylphenyl)-2-(3-phenylphenyl)-6-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-3-ylpyrimidine
CID 153287870
4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-2-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaene]-10'-ylpyrimidine
CID 153288092

Frequently Asked Questions

What is the IUPAC name of 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?
The IUPAC name of 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] (CID 168855083) is 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline].
What is the SMILES notation for 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?
The canonical SMILES for 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is c1ccc(-c2cc(-c3ccccc3)cc(-c3cc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)nc(-c4nc5c(c6ccccc46)C4(c6ccccc6-c6ccccc64)c4ccccc4-5)n3)c2)cc1.
What is the InChIKey of 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?
The InChIKey is GKADFDHOHZWJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43N3/c1-5-21-44(22-6-1)48-37-49(45-23-7-2-8-24-45)40-52(39-48)62-43-63(53-41-50(46-25-9-3-10-26-46)38-51(42-53)47-27-11-4-12-28-47)70-67(69-62)66-57-32-14-13-31-56(57)64-65(71-66)58-33-17-20-36-61(58)68(64)59-34-18-15-29-54(59)55-30-16-19-35-60(55)68/h1-43H.
What are the key properties of 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline]?
5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] has a molecular weight of 902.11 g/mol, XLogP of 17.04, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[4,6-bis(3,5-diphenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,11'-indeno[1,2-c]isoquinoline] is sourced from PubChem (CID 168855083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).