1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline

C54H33N3 — CID 167136111

IUPAC1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)nc(-c4ccc5ccccc5c4)n3)cc21
InChIInChI=1S/C54H33N3/c1-2-13-38-31-40(26-21-34(38)11-1)53-56-50(36-22-24-37(25-23-36)52-41-14-4-3-12-35(41)29-30-55-52)33-51(57-53)39-27-28-45-44-17-7-10-20-48(44)54(49(45)32-39)46-18-8-5-15-42(46)43-16-6-9-19-47(43)54/h1-33H
InChIKeySPMONDLJUUBOFL-UHFFFAOYSA-N
MW723.88 g/mol
LogP13.19
Rot. Bonds4

About 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline

1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline (PubChem CID 167136111) has the molecular formula C54H33N3 and a molecular weight of 723.88 g/mol. Its IUPAC name is 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline
PubChem CID167136111
Molecular FormulaC54H33N3
Molecular Weight723.88 g/mol
Exact Mass723.27
IUPAC Name1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline
SMILESc1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)nc(-c4ccc5ccccc5c4)n3)cc21
InChIInChI=1S/C54H33N3/c1-2-13-38-31-40(26-21-34(38)11-1)53-56-50(36-22-24-37(25-23-36)52-41-14-4-3-12-35(41)29-30-55-52)33-51(57-53)39-27-28-45-44-17-7-10-20-48(44)54(49(45)32-39)46-18-8-5-15-42(46)43-16-6-9-19-47(43)54/h1-33H
InChIKeySPMONDLJUUBOFL-UHFFFAOYSA-N
XLogP13.19
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500723.88
LogP ≤ 513.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
4'-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-naphthalen-1-ylspiro[fluorene-9,10'-indeno[1,2-g]quinoline];4'-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-2'-naphthalen-2-ylspiro[fluorene-9,10'-indeno[1,2-g]quinoline];4'-[3-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]-2'-phenylspiro[fluorene-9,10'-indeno[1,2-g]quinoline]
CID 161079471
4,6-diphenyl-2-spiro[benzo[a]fluorene-11,9'-fluorene]-2'-ylpyrimidine
CID 155186274
4-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine;2-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-4-phenyl-6-(3-phenylphenyl)pyrimidine;2-[3-[3-(3'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]phenyl]-4-phenyl-6-(4-phenylphenyl)pyrimidine
CID 158657443
4-(4-naphthalen-1-ylphenyl)-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]-11'-ylpyrimidine
CID 130261218
1-[3-[4,6-bis(9,9-dimethylfluoren-2-yl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 122427216
2,4-dinaphthalen-2-yl-6-(9,9'-spirobi[fluorene]-4'-yl)pyrimidine
CID 142356274
1-[4-[4-anthracen-9-yl-6-(4-isoquinolin-1-ylphenyl)pyrimidin-2-yl]phenyl]isoquinoline;1-[4-[2-(4-isoquinolin-1-ylphenyl)-6-naphthalen-2-ylpyrimidin-4-yl]phenyl]isoquinoline;1-[4-[2-(4-isoquinolin-1-ylphenyl)-6-(10-phenylanthracen-9-yl)pyrimidin-4-yl]phenyl]isoquinoline
CID 161456063
2-chloro-4-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazine
CID 177297066
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
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
2-(11,11-diphenylbenzo[a]fluoren-2-yl)-4-naphthalen-1-yl-6-naphthalen-2-ylpyrimidine
CID 155465689

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline?
The IUPAC name of 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline (CID 167136111) is 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline is c1ccc2c(c1)-c1ccccc1C21c2ccccc2-c2ccc(-c3cc(-c4ccc(-c5nccc6ccccc56)cc4)nc(-c4ccc5ccccc5c4)n3)cc21.
What is the InChIKey of 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline?
The InChIKey is SPMONDLJUUBOFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H33N3/c1-2-13-38-31-40(26-21-34(38)11-1)53-56-50(36-22-24-37(25-23-36)52-41-14-4-3-12-35(41)29-30-55-52)33-51(57-53)39-27-28-45-44-17-7-10-20-48(44)54(49(45)32-39)46-18-8-5-15-42(46)43-16-6-9-19-47(43)54/h1-33H.
What are the key properties of 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline?
1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline has a molecular weight of 723.88 g/mol, XLogP of 13.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-naphthalen-2-yl-6-(9,9'-spirobi[fluorene]-2-yl)pyrimidin-4-yl]phenyl]isoquinoline is sourced from PubChem (CID 167136111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).