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

C63H46N2O2S2 — CID 153299336

IUPAC5-(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
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(C)(C)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1
InChIInChI=1S/C63H46N2O2S2/c1-5-7-35-66-47-27-23-41-37-45(25-21-43(41)39-47)62(51-17-11-9-15-49(51)59-53(62)19-13-33-64-59)57-31-29-55(68-57)61(3,4)56-30-32-58(69-56)63(52-18-12-10-16-50(52)60-54(63)20-14-34-65-60)46-26-22-44-40-48(67-36-8-6-2)28-24-42(44)38-46/h9-34,37-40H,35-36H2,1-4H3
InChIKeyHRJADPSQPYORIJ-UHFFFAOYSA-N
MW927.21 g/mol
LogP14.76
Rot. Bonds10

About 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

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 (PubChem CID 153299336) has the molecular formula C63H46N2O2S2 and a molecular weight of 927.21 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID153299336
Molecular FormulaC63H46N2O2S2
Molecular Weight927.21 g/mol
Exact Mass926.30
IUPAC Name5-(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
SMILESCC#CCOc1ccc2cc(C3(c4ccc(C(C)(C)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1
InChIInChI=1S/C63H46N2O2S2/c1-5-7-35-66-47-27-23-41-37-45(25-21-43(41)39-47)62(51-17-11-9-15-49(51)59-53(62)19-13-33-64-59)57-31-29-55(68-57)61(3,4)56-30-32-58(69-56)63(52-18-12-10-16-50(52)60-54(63)20-14-34-65-60)46-26-22-44-40-48(67-36-8-6-2)28-24-42(44)38-46/h9-34,37-40H,35-36H2,1-4H3
InChIKeyHRJADPSQPYORIJ-UHFFFAOYSA-N
XLogP14.76
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500927.21
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 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
(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
6,7-Difluoro-2-(3-hexoxyphenyl)-5-[5-(7-methyl-9,9-dioctylfluoren-2-yl)thiophen-2-yl]-3-(3-methylphenyl)-8-[5-[6-(5-methylthiophen-2-yl)-3-pyridinyl]thiophen-2-yl]quinoxaline
CID 159323979
[7-[4-(3-Isoquinolin-3-ylphenoxy)naphthalen-2-yl]-2-[4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]thieno[2,3-c]pyridin-4-yl]-trimethylsilane
CID 168129787
1-[4-[3-(4-Tert-butyl-2-pyridinyl)-5-methylphenoxy]naphthalen-2-yl]-7-(3,3,3-trifluoro-2,2-dimethylpropyl)-[1]benzothiolo[2,3-c]pyridine
CID 176623415
7-[3-Tert-butyl-5-[3-tert-butyl-5-[2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridin-7-yl]phenoxy]phenyl]-2-(4-tert-butylphenyl)-4-(trifluoromethyl)thieno[2,3-c]pyridine
CID 177073439
2-[3-[7-[3,5-Bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;2-(3-bromobenzene-6-id-1-yl)pyridine;iridium
CID 58915728
2-[3-[7-[3,5-Bis(4-tert-butylphenyl)phenyl]-2,8-dioctoxydibenzothiophen-3-yl]benzene-6-id-1-yl]pyridine;iridium
CID 58915734
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC#CCOc1ccc2cc(C3(c4ccc(C(C)(C)c5ccc(C6(c7ccc8cc(OCC#CC)ccc8c7)c7ccccc7-c7ncccc76)s5)s4)c4ccccc4-c4ncccc43)ccc2c1.
What is the InChIKey of 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?
The InChIKey is HRJADPSQPYORIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46N2O2S2/c1-5-7-35-66-47-27-23-41-37-45(25-21-43(41)39-47)62(51-17-11-9-15-49(51)59-53(62)19-13-33-64-59)57-31-29-55(68-57)61(3,4)56-30-32-58(69-56)63(52-18-12-10-16-50(52)60-54(63)20-14-34-65-60)46-26-22-44-40-48(67-36-8-6-2)28-24-42(44)38-46/h9-34,37-40H,35-36H2,1-4H3.
What are the key properties of 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?
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 has a molecular weight of 927.21 g/mol, XLogP of 14.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153299336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).