8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline

C54H37N3S — CID 153486773

IUPAC8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline
SMILESC1=C/Sc2ccccc2C2(/C=C/CC/1)c1cc(-c3cc(-c4cccc5ccccc45)nc(-c4ccccc4)n3)ccc1-c1ccc(-c3cccc4cccnc34)cc12
InChIInChI=1S/C54H37N3S/c1-2-11-32-58-51-25-9-8-24-46(51)54(30-10-1)47-33-39(42-22-13-19-37-20-14-31-55-52(37)42)26-28-43(47)44-29-27-40(34-48(44)54)49-35-50(57-53(56-49)38-16-4-3-5-17-38)45-23-12-18-36-15-6-7-21-41(36)45/h3-35H,1-2H2/b30-10+,32-11+
InChIKeyMWWDAJSGXGHGRD-TWMNYYOBSA-N
MW759.98 g/mol
LogP14.12
Rot. Bonds4

About 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline

8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline (PubChem CID 153486773) has the molecular formula C54H37N3S and a molecular weight of 759.98 g/mol. Its IUPAC name is 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline.

Molecular Properties

Compound Name8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline
PubChem CID153486773
Molecular FormulaC54H37N3S
Molecular Weight759.98 g/mol
Exact Mass759.27
IUPAC Name8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline
SMILESC1=C/Sc2ccccc2C2(/C=C/CC/1)c1cc(-c3cc(-c4cccc5ccccc45)nc(-c4ccccc4)n3)ccc1-c1ccc(-c3cccc4cccnc34)cc12
InChIInChI=1S/C54H37N3S/c1-2-11-32-58-51-25-9-8-24-46(51)54(30-10-1)47-33-39(42-22-13-19-37-20-14-31-55-52(37)42)26-28-43(47)44-29-27-40(34-48(44)54)49-35-50(57-53(56-49)38-16-4-3-5-17-38)45-23-12-18-36-15-6-7-21-41(36)45/h3-35H,1-2H2/b30-10+,32-11+
InChIKeyMWWDAJSGXGHGRD-TWMNYYOBSA-N
XLogP14.12
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500759.98
LogP ≤ 514.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

8-[6-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-3-yl]quinoline
CID 164793257
8-[7-[2-phenyl-6-(3-phenylphenyl)pyrimidin-4-yl]spiro[fluorene-9,9'-thioxanthene]-2-yl]quinoline
CID 146547163
8-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]quinoline
CID 121402321
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 58462299
4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168779261
8-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]quinoline
CID 164793250
8-[4-[4-phenyl-6-(9,9'-spirobi[fluorene]-2-yl)-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146649010
4-[4-[4-(9,9-dimethylfluoren-3-yl)naphthalen-1-yl]naphthalen-1-yl]-6-(3-naphthalen-1-ylphenyl)-2-phenylpyrimidine
CID 168776932
8-[4-[4-phenyl-6-[4-(9,9'-spirobi[fluorene]-1-yl)naphthalen-1-yl]-1,3,5-triazin-2-yl]phenyl]quinoline
CID 146648983
8-[6-(4-naphthalen-1-yl-2-pyridinyl)-2-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)pyrimidin-4-yl]quinoline
CID 118652370
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
8-[6-[4-(11,11-dimethylbenzo[a]fluoren-7-yl)naphthalen-1-yl]-2-phenylpyrimidin-4-yl]quinoline
CID 168776683

Frequently Asked Questions

What is the IUPAC name of 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline?
The IUPAC name of 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline (CID 153486773) is 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline.
What is the SMILES notation for 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline?
The canonical SMILES for 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline is C1=C/Sc2ccccc2C2(/C=C/CC/1)c1cc(-c3cc(-c4cccc5ccccc45)nc(-c4ccccc4)n3)ccc1-c1ccc(-c3cccc4cccnc34)cc12.
What is the InChIKey of 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline?
The InChIKey is MWWDAJSGXGHGRD-TWMNYYOBSA-N. The full InChI is InChI=1S/C54H37N3S/c1-2-11-32-58-51-25-9-8-24-46(51)54(30-10-1)47-33-39(42-22-13-19-37-20-14-31-55-52(37)42)26-28-43(47)44-29-27-40(34-48(44)54)49-35-50(57-53(56-49)38-16-4-3-5-17-38)45-23-12-18-36-15-6-7-21-41(36)45/h3-35H,1-2H2/b30-10+,32-11+.
What are the key properties of 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline?
8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline has a molecular weight of 759.98 g/mol, XLogP of 14.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E,6E)-7'-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)spiro[4,5-dihydro-1-benzothiecine-8,9'-fluorene]-2'-yl]quinoline is sourced from PubChem (CID 153486773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).