4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine

C58H39N3 — CID 167364633

IUPAC4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine
SMILESCc1ccc(-c2cccc(-c3cccc(-c4cccc5c4-c4ccc(-c6nc(C)cc(-c7cccc8ccccc78)n6)cc4C54c5ccccc5-c5ccccc54)c3)c2)cn1
InChIInChI=1S/C58H39N3/c1-36-27-28-44(35-59-36)41-17-9-15-39(32-41)40-16-10-18-42(33-40)46-22-12-26-53-56(46)50-30-29-43(34-54(50)58(53)51-24-7-5-20-47(51)48-21-6-8-25-52(48)58)57-60-37(2)31-55(61-57)49-23-11-14-38-13-3-4-19-45(38)49/h3-35H,1-2H3
InChIKeyUMZNLYRMACOQSX-UHFFFAOYSA-N
MW777.97 g/mol
LogP14.32
Rot. Bonds5

About 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine

4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine (PubChem CID 167364633) has the molecular formula C58H39N3 and a molecular weight of 777.97 g/mol. Its IUPAC name is 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine.

Molecular Properties

Compound Name4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine
PubChem CID167364633
Molecular FormulaC58H39N3
Molecular Weight777.97 g/mol
Exact Mass777.31
IUPAC Name4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine
SMILESCc1ccc(-c2cccc(-c3cccc(-c4cccc5c4-c4ccc(-c6nc(C)cc(-c7cccc8ccccc78)n6)cc4C54c5ccccc5-c5ccccc54)c3)c2)cn1
InChIInChI=1S/C58H39N3/c1-36-27-28-44(35-59-36)41-17-9-15-39(32-41)40-16-10-18-42(33-40)46-22-12-26-53-56(46)50-30-29-43(34-54(50)58(53)51-24-7-5-20-47(51)48-21-6-8-25-52(48)58)57-60-37(2)31-55(61-57)49-23-11-14-38-13-3-4-19-45(38)49/h3-35H,1-2H3
InChIKeyUMZNLYRMACOQSX-UHFFFAOYSA-N
XLogP14.32
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.97
LogP ≤ 514.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-2-[9-[3-[2-(6-methyl-3-pyridinyl)phenyl]phenyl]-9-phenylfluoren-2-yl]-6-naphthalen-1-ylpyrimidine
CID 167364468
2-naphthalen-1-yl-4-phenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146648556
2,4-bis(3-phenylphenyl)-6-spiro[benzo[c]fluorene-7,14'-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 134574249
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-naphthalen-1-yl-2-phenylpyrimidine
CID 168777720
4-[4-[3-(9,9-diphenylfluoren-4-yl)phenyl]naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168776798
2-phenyl-4-[3-(4-phenylphenyl)phenyl]-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 139521250
2-naphthalen-1-yl-4-(3-phenylphenyl)-6-[3-phenyl-4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 146187468
4-(3-phenylphenyl)-6-(4-phenylphenyl)-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 90059569
2-[3-[3-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]phenyl]-9,9'-spirobi[fluorene]
CID 154591149
2-(5-naphthalen-1-ylnaphthalen-1-yl)-4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 176587539
2,4-bis(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2,4-diphenyl-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine;2-phenyl-4-(4-phenylphenyl)-6-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]-1,3,5-triazine
CID 159399001
4,6-diphenyl-2-[3-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;4,6-diphenyl-2-[3-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]phenyl]pyrimidine;2,4-diphenyl-6-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[3-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine;4,6-diphenyl-2-[4-(9,9'-spirobi[fluorene]-4'-yl)phenyl]pyrimidine
CID 161181534

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine?
The IUPAC name of 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine (CID 167364633) is 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine.
What is the SMILES notation for 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine?
The canonical SMILES for 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine is Cc1ccc(-c2cccc(-c3cccc(-c4cccc5c4-c4ccc(-c6nc(C)cc(-c7cccc8ccccc78)n6)cc4C54c5ccccc5-c5ccccc54)c3)c2)cn1.
What is the InChIKey of 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine?
The InChIKey is UMZNLYRMACOQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H39N3/c1-36-27-28-44(35-59-36)41-17-9-15-39(32-41)40-16-10-18-42(33-40)46-22-12-26-53-56(46)50-30-29-43(34-54(50)58(53)51-24-7-5-20-47(51)48-21-6-8-25-52(48)58)57-60-37(2)31-55(61-57)49-23-11-14-38-13-3-4-19-45(38)49/h3-35H,1-2H3.
What are the key properties of 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine?
4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine has a molecular weight of 777.97 g/mol, XLogP of 14.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[5'-[3-[3-(6-methyl-3-pyridinyl)phenyl]phenyl]-9,9'-spirobi[fluorene]-2'-yl]-6-naphthalen-1-ylpyrimidine is sourced from PubChem (CID 167364633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).