5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline

C62H39N3O — CID 146547267

IUPAC5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6c5Oc5c(-c7cccc8ncccc78)cccc5C65c6ccccc6-c6ccccc65)n4)cc3)cc2)cc1
InChIInChI=1S/C62H39N3O/c1-3-15-40(16-4-1)41-30-32-42(33-31-41)43-34-36-45(37-35-43)61-64-57(44-17-5-2-6-18-44)39-58(65-61)51-23-12-28-55-60(51)66-59-50(46-21-13-29-56-49(46)24-14-38-63-56)22-11-27-54(59)62(55)52-25-9-7-19-47(52)48-20-8-10-26-53(48)62/h1-39H
InChIKeyGGDQSPDFNHXRMD-UHFFFAOYSA-N
MW842.01 g/mol
LogP15.50
Rot. Bonds6

About 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline

5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline (PubChem CID 146547267) has the molecular formula C62H39N3O and a molecular weight of 842.01 g/mol. Its IUPAC name is 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline.

Molecular Properties

Compound Name5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
PubChem CID146547267
Molecular FormulaC62H39N3O
Molecular Weight842.01 g/mol
Exact Mass841.31
IUPAC Name5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
SMILESc1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6c5Oc5c(-c7cccc8ncccc78)cccc5C65c6ccccc6-c6ccccc65)n4)cc3)cc2)cc1
InChIInChI=1S/C62H39N3O/c1-3-15-40(16-4-1)41-30-32-42(33-31-41)43-34-36-45(37-35-43)61-64-57(44-17-5-2-6-18-44)39-58(65-61)51-23-12-28-55-60(51)66-59-50(46-21-13-29-56-49(46)24-14-38-63-56)22-11-27-54(59)62(55)52-25-9-7-19-47(52)48-20-8-10-26-53(48)62/h1-39H
InChIKeyGGDQSPDFNHXRMD-UHFFFAOYSA-N
XLogP15.50
TPSA47.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500842.01
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[5'-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;8-[5'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline;7-[5'-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
CID 164999881
2,4-bis(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 140947259
4,6-diphenyl-2-(4-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-3'-ylphenyl)pyrimidine
CID 139306402
4-phenyl-2-(4-phenylphenyl)-6-spiro[2-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene-13,9'-fluorene]-2'-ylpyrimidine
CID 139306382
2,4-diphenyl-6-(3-spiro[fluorene-9,14'-tetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene]-2-ylphenyl)pyrimidine
CID 155123113
13-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-6-phenylspiro[chromeno[3,2-k]phenanthridine-9,9'-fluorene]
CID 162694497
5-[6-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793254
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 137388381
2-phenyl-4-(3-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4'-ylpyrimidine
CID 137388535
4,6-bis(4-phenylphenyl)-2-(2-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)pyrimidine
CID 137388368
8-[7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]quinoline
CID 146547799
8-[5'-[4-phenyl-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline
CID 146547203

Frequently Asked Questions

What is the IUPAC name of 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?
The IUPAC name of 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline (CID 146547267) is 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline.
What is the SMILES notation for 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?
The canonical SMILES for 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline is c1ccc(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)cc(-c5cccc6c5Oc5c(-c7cccc8ncccc78)cccc5C65c6ccccc6-c6ccccc65)n4)cc3)cc2)cc1.
What is the InChIKey of 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?
The InChIKey is GGDQSPDFNHXRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39N3O/c1-3-15-40(16-4-1)41-30-32-42(33-31-41)43-34-36-45(37-35-43)61-64-57(44-17-5-2-6-18-44)39-58(65-61)51-23-12-28-55-60(51)66-59-50(46-21-13-29-56-49(46)24-14-38-63-56)22-11-27-54(59)62(55)52-25-9-7-19-47(52)48-20-8-10-26-53(48)62/h1-39H.
What are the key properties of 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline?
5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline has a molecular weight of 842.01 g/mol, XLogP of 15.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5'-[6-phenyl-2-[4-(4-phenylphenyl)phenyl]pyrimidin-4-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]quinoline is sourced from PubChem (CID 146547267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).