4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine

C54H37N3S — CID 147835132

IUPAC4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine
SMILESC=Cc1cncc(-c2cccc3c2Sc2c(-c4cc(C5=CCCc6ccccc65)nc(-c5ccccc5)n4)cccc2C32c3ccccc3-c3ccccc32)c1C=C
InChIInChI=1S/C54H37N3S/c1-3-34-32-55-33-44(37(34)4-2)42-25-15-29-47-51(42)58-52-43(26-16-30-48(52)54(47)45-27-12-10-22-39(45)40-23-11-13-28-46(40)54)50-31-49(56-53(57-50)36-18-6-5-7-19-36)41-24-14-20-35-17-8-9-21-38(35)41/h3-13,15-19,21-33H,1-2,14,20H2
InChIKeyHRVVPUNARMDTJO-UHFFFAOYSA-N
MW759.98 g/mol
LogP13.36
Rot. Bonds6

About 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine

4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine (PubChem CID 147835132) has the molecular formula C54H37N3S and a molecular weight of 759.98 g/mol. Its IUPAC name is 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine
PubChem CID147835132
Molecular FormulaC54H37N3S
Molecular Weight759.98 g/mol
Exact Mass759.27
IUPAC Name4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine
SMILESC=Cc1cncc(-c2cccc3c2Sc2c(-c4cc(C5=CCCc6ccccc65)nc(-c5ccccc5)n4)cccc2C32c3ccccc3-c3ccccc32)c1C=C
InChIInChI=1S/C54H37N3S/c1-3-34-32-55-33-44(37(34)4-2)42-25-15-29-47-51(42)58-52-43(26-16-30-48(52)54(47)45-27-12-10-22-39(45)40-23-11-13-28-46(40)54)50-31-49(56-53(57-50)36-18-6-5-7-19-36)41-24-14-20-35-17-8-9-21-38(35)41/h3-13,15-19,21-33H,1-2,14,20H2
InChIKeyHRVVPUNARMDTJO-UHFFFAOYSA-N
XLogP13.36
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
LogP ≤ 513.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine with MolForge

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Related Compounds

2,4-diphenyl-6-[2-(2-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167178251
4-naphthalen-1-yl-2-phenyl-6-spiro[fluorene-9,9'-thioxanthene]-4'-ylpyrimidine
CID 153486758
2-[4-[5'-(2,6-dipyridin-2-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164793158
8-[4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]phenyl]quinoline
CID 146547877
4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-1-yl)-2-phenyl-6-(2-phenylphenyl)pyrimidine
CID 166995548
2-phenyl-4-(2-phenylphenyl)-6-[3-(3-spiro[fluorene-9,9'-thioxanthene]-4'-ylphenyl)phenyl]pyrimidine
CID 167177866
2,4-diphenyl-6-spiro[2-thiapentacyclo[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]-1'-ylpyrimidine
CID 139306400
2-[5'-(2,6-dipyridin-3-yl-4-pyridinyl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]-4,6-diphenylpyrimidine
CID 164793120
5'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;5'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile;5'-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;5'-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
CID 161337157
2-phenyl-4-(2-phenylphenyl)-6-spiro[fluorene-9,9'-thioxanthene]-4'-yl-1,3,5-triazine
CID 146326974
5'-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
CID 155767872
2,4-diphenyl-6-[3-(3-spiro[benzo[b]thioxanthene-12,9'-fluorene]-4-ylphenyl)phenyl]pyrimidine
CID 155054885

Frequently Asked Questions

What is the IUPAC name of 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine?
The IUPAC name of 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine (CID 147835132) is 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine.
What is the SMILES notation for 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine?
The canonical SMILES for 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine is C=Cc1cncc(-c2cccc3c2Sc2c(-c4cc(C5=CCCc6ccccc65)nc(-c5ccccc5)n4)cccc2C32c3ccccc3-c3ccccc32)c1C=C.
What is the InChIKey of 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine?
The InChIKey is HRVVPUNARMDTJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37N3S/c1-3-34-32-55-33-44(37(34)4-2)42-25-15-29-47-51(42)58-52-43(26-16-30-48(52)54(47)45-27-12-10-22-39(45)40-23-11-13-28-46(40)54)50-31-49(56-53(57-50)36-18-6-5-7-19-36)41-24-14-20-35-17-8-9-21-38(35)41/h3-13,15-19,21-33H,1-2,14,20H2.
What are the key properties of 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine?
4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine has a molecular weight of 759.98 g/mol, XLogP of 13.36, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5'-[4,5-bis(ethenyl)-3-pyridinyl]spiro[fluorene-9,9'-thioxanthene]-4'-yl]-6-(3,4-dihydronaphthalen-1-yl)-2-phenylpyrimidine is sourced from PubChem (CID 147835132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).