5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine

C64H44N2O2S — CID 153299376

IUPAC5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine
SMILESCC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ccccc76)cn5)nc4)c4ccccc4-c4ccccc43)ccc2c1
InChIInChI=1S/C64H44N2O2S/c1-3-5-35-67-51-31-25-43-37-47(27-23-45(43)39-51)63(57-19-11-7-15-53(57)54-16-8-12-20-58(54)63)49-29-33-61(65-41-49)69-62-34-30-50(42-66-62)64(59-21-13-9-17-55(59)56-18-10-14-22-60(56)64)48-28-24-46-40-52(68-36-6-4-2)32-26-44(46)38-48/h7-34,37-42H,35-36H2,1-2H3
InChIKeyBFXJEFFDYHCCOH-UHFFFAOYSA-N
MW905.13 g/mol
LogP14.46
Rot. Bonds10

About 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine

5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine (PubChem CID 153299376) has the molecular formula C64H44N2O2S and a molecular weight of 905.13 g/mol. Its IUPAC name is 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine.

Molecular Properties

Compound Name5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine
PubChem CID153299376
Molecular FormulaC64H44N2O2S
Molecular Weight905.13 g/mol
Exact Mass904.31
IUPAC Name5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine
SMILESCC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ccccc76)cn5)nc4)c4ccccc4-c4ccccc43)ccc2c1
InChIInChI=1S/C64H44N2O2S/c1-3-5-35-67-51-31-25-43-37-47(27-23-45(43)39-51)63(57-19-11-7-15-53(57)54-16-8-12-20-58(54)63)49-29-33-61(65-41-49)69-62-34-30-50(42-66-62)64(59-21-13-9-17-55(59)56-18-10-14-22-60(56)64)48-28-24-46-40-52(68-36-6-4-2)32-26-44(46)38-48/h7-34,37-42H,35-36H2,1-2H3
InChIKeyBFXJEFFDYHCCOH-UHFFFAOYSA-N
XLogP14.46
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500905.13
LogP ≤ 514.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine with MolForge

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Related Compounds

(8R,9S,13S,14S)-13-methyl-3-[7-[4-[(4-methylphenyl)methylsulfanyl]pyridin-1-ium-1-yl]heptoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one bromide
CID 44424941
(13S)-3-[7-(4-benzylsulfanylpyridin-1-ium-1-yl)heptoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 49767490
(13S)-13-methyl-3-[7-[4-(p-tolylmethylsulfanyl)pyridin-1-ium-1-yl]heptoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 49767491
5-[1-[3,4-Bis(difluoromethoxy)phenyl]-2-(1-methylpyridin-1-ium-4-yl)ethyl]-2-(2,3-dimethyl-3-naphthalen-2-ylbutan-2-yl)sulfanylpyridine
CID 20703801
4-[[1,1,1',1'-tetramethyl-5'-(pyridin-4-ylmethoxy)-3,3'-spirobi[2H-indene]-5-yl]oxymethyl]pyridine
CID 123398786
3,3,3',3'-Tetramethyl-6,6'-bis[(pyridin-4-yl)methoxy]-1,1'-spirobiindane monohydrate
CID 139083788
4,4'-((4-(Octyloxy)-9,9-diphenyl-9h-fluorene-2,7-diyl)bis(4,1-phenylene))dipyridine
CID 166594966
(8R,9S,13S,14S)-3-[7-(4-benzylsulfanylpyridin-1-ium-1-yl)heptoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 44424938
(8R,9S,13S,14S)-13-methyl-3-[7-[4-[(4-methylphenyl)methylsulfanyl]pyridin-1-ium-1-yl]heptoxy]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
CID 44424942
(Z)-3-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-2-[2-(2,3-difluorophenyl)-4-pyridinyl]prop-2-enenitrile
CID 153309693
4-[(Z)-2-[4-[7-[5-(4-dec-9-enoxyphenyl)thiophen-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-1-isocyanoethenyl]-2-(2,3-difluorophenyl)pyridine
CID 153309694
5-[4-(9,9-Dimethylfluoren-2-yl)phenoxy]-10-naphthalen-1-ylbenzo[g]isoquinoline
CID 57912704

Frequently Asked Questions

What is the IUPAC name of 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine?
The IUPAC name of 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine (CID 153299376) is 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine.
What is the SMILES notation for 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine?
The canonical SMILES for 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine is CC#CCOc1ccc2cc(C3(c4ccc(Sc5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ccccc76)cn5)nc4)c4ccccc4-c4ccccc43)ccc2c1.
What is the InChIKey of 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine?
The InChIKey is BFXJEFFDYHCCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2O2S/c1-3-5-35-67-51-31-25-43-37-47(27-23-45(43)39-51)63(57-19-11-7-15-53(57)54-16-8-12-20-58(54)63)49-29-33-61(65-41-49)69-62-34-30-50(42-66-62)64(59-21-13-9-17-55(59)56-18-10-14-22-60(56)64)48-28-24-46-40-52(68-36-6-4-2)32-26-44(46)38-48/h7-34,37-42H,35-36H2,1-2H3.
What are the key properties of 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine?
5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine has a molecular weight of 905.13 g/mol, XLogP of 14.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-[[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]sulfanyl]pyridine is sourced from PubChem (CID 153299376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).