5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine

C92H63N3O3S3 — CID 153299368

IUPAC5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(C)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1
InChIInChI=1S/C92H63N3O3S3/c1-5-8-50-96-68-38-32-59-53-65(35-29-62(59)56-68)90(74-23-14-11-20-71(74)86-77(90)26-17-47-93-86)83-44-41-80(99-83)89(4,81-42-45-84(100-81)91(75-24-15-12-21-72(75)87-78(91)27-18-48-94-87)66-36-30-63-57-69(97-51-9-6-2)39-33-60(63)54-66)82-43-46-85(101-82)92(76-25-16-13-22-73(76)88-79(92)28-19-49-95-88)67-37-31-64-58-70(98-52-10-7-3)40-34-61(64)55-67/h11-49,53-58H,50-52H2,1-4H3
InChIKeyFKXMYEKBZBKLGU-UHFFFAOYSA-N
MW1354.73 g/mol
LogP21.17
Rot. Bonds15

About 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine

5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine (PubChem CID 153299368) has the molecular formula C92H63N3O3S3 and a molecular weight of 1354.73 g/mol. Its IUPAC name is 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine.

Molecular Properties

Compound Name5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine
PubChem CID153299368
Molecular FormulaC92H63N3O3S3
Molecular Weight1354.73 g/mol
Exact Mass1353.40
IUPAC Name5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(C)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1
InChIInChI=1S/C92H63N3O3S3/c1-5-8-50-96-68-38-32-59-53-65(35-29-62(59)56-68)90(74-23-14-11-20-71(74)86-77(90)26-17-47-93-86)83-44-41-80(99-83)89(4,81-42-45-84(100-81)91(75-24-15-12-21-72(75)87-78(91)27-18-48-94-87)66-36-30-63-57-69(97-51-9-6-2)39-33-60(63)54-66)82-43-46-85(101-82)92(76-25-16-13-22-73(76)88-79(92)28-19-49-95-88)67-37-31-64-58-70(98-52-10-7-3)40-34-61(64)55-67/h11-49,53-58H,50-52H2,1-4H3
InChIKeyFKXMYEKBZBKLGU-UHFFFAOYSA-N
XLogP21.17
TPSA66.36 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms101
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001354.73
LogP ≤ 521.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine with MolForge

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Related Compounds

3-[2-(6-methoxynaphthalen-2-yl)ethynyl]-1H-isoindole;3-[2-[3-methyl-5-(trifluoromethyl)phenyl]ethynyl]-1H-isoindole;3-(2-pyridin-2-ylethynyl)-1H-isoindole;3-(2-thiophen-3-ylethynyl)-1H-isoindole
CID 158094792
(2Z)-2-[(10E)-10-[cyano(isocyano)methylidene]-2,8-dithiophen-2-ylindeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(18Z)-18-[cyano(isocyano)methylidene]-23-methyl-14-heptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1(17),2,4(13),5,7,9,11,15,19(28),20,22,24,26-tridecaenylidene]-2-isocyanoacetonitrile;(2Z)-2-[(14E)-14-[cyano(isocyano)methylidene]-7-methyl-17-(trifluoromethoxy)-5,19-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4(9),5,7,11,15(20),16,18-nonaen-10-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(10Z)-10-[cyano(isocyano)methylidene]-2-methyl-8-(trifluoromethoxy)-5-[4-(trifluoromethoxy)phenyl]indeno[2,1-b]fluoren-12-ylidene]-2-isocyanoacetonitrile
CID 159605164
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
iridium;2'-methyl-7'-[7-methyl-9,9-bis(4-octoxyphenyl)fluoren-2-yl]spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];2-phenylpyridine
CID 59760558
iridium;2'-methyl-7'-(7'-methyl-3,6-dioctoxy-9,9'-spirobi[fluorene]-2'-yl)spiro[9H-indeno[1,2-b]pyridin-9-ide-5,9'-fluorene];1-phenylisoquinoline
CID 59760563
2-(2,6-Dimethylphenyl)-7-[3-[3-[2-(2,6-dimethylphenyl)thieno[2,3-c]pyridin-7-yl]-5-phenylphenoxy]-5-phenylphenyl]thieno[2,3-c]pyridine
CID 137538075
2-Phenyl-7-[3-phenyl-5-[3-phenyl-5-(2-phenylthieno[2,3-c]pyridin-7-yl)phenoxy]phenyl]thieno[2,3-c]pyridine
CID 137538115
2-(4-Tert-butylphenyl)-7-[3-[3-[2-(4-tert-butylphenyl)thieno[2,3-c]pyridin-7-yl]-5-(5-methylthiophen-2-yl)phenoxy]-5-(5-methylthiophen-2-yl)phenyl]thieno[2,3-c]pyridine
CID 137538122
2-(14,14-Dimethylspiro[10-thiapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-21,9'-fluorene]-6-yl)-6-[4-[[6-(4,6-diphenyl-2-pyridinyl)-10-methylspiro[14-oxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4(9),5,7,11,15,17,19-nonaene-21,9'-fluorene]-10-yl]methyl]phenyl]-4-phenylpyridine
CID 148038835
2-[Bis[5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]-2-pyridinyl]methyl]-5-[9-(6-but-2-ynoxynaphthalen-2-yl)fluoren-9-yl]pyridine
CID 153299330
5-(6-But-2-ynoxynaphthalen-2-yl)-5-[5-[2-[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]propan-2-yl]thiophen-2-yl]indeno[1,2-b]pyridine
CID 153299336
17-(6-But-2-ynoxynaphthalen-2-yl)-17-[4-[tris[4-[17-(6-but-2-ynoxynaphthalen-2-yl)-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaen-17-yl]phenyl]methyl]phenyl]-12-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3,5,7,9,11(16),12,14-octaene
CID 153299358

Frequently Asked Questions

What is the IUPAC name of 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine?
The IUPAC name of 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine (CID 153299368) is 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine.
What is the SMILES notation for 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine?
The canonical SMILES for 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine is CC#CCOc1ccc2cc(C3(c4ccc(C(C)(c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1.
What is the InChIKey of 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine?
The InChIKey is FKXMYEKBZBKLGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H63N3O3S3/c1-5-8-50-96-68-38-32-59-53-65(35-29-62(59)56-68)90(74-23-14-11-20-71(74)86-77(90)26-17-47-93-86)83-44-41-80(99-83)89(4,81-42-45-84(100-81)91(75-24-15-12-21-72(75)87-78(91)27-18-48-94-87)66-36-30-63-57-69(97-51-9-6-2)39-33-60(63)54-66)82-43-46-85(101-82)92(76-25-16-13-22-73(76)88-79(92)28-19-49-95-88)67-37-31-64-58-70(98-52-10-7-3)40-34-61(64)55-67/h11-49,53-58H,50-52H2,1-4H3.
What are the key properties of 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine?
5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine has a molecular weight of 1354.73 g/mol, XLogP of 21.17, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1,1-bis[5-[5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridin-5-yl]thiophen-2-yl]ethyl]thiophen-2-yl]-5-(6-but-2-ynoxynaphthalen-2-yl)indeno[1,2-b]pyridine is sourced from PubChem (CID 153299368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).