2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane

C88H120N2O4Si2 — CID 11159200

IUPAC2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
SMILESCCCCCCOCc1cc(C#Cc2cc(COCCCCCC)cc(-c3ccc(-c4ccc(-c5cc(C#Cc6cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(COCCCCCC)c6)cc(COCCCCCC)c5)cn4)nc3)c2)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C88H120N2O4Si2/c1-17-21-25-29-43-91-63-79-51-73(49-77(55-79)41-47-95(67(5)6,68(7)8)69(9)10)33-35-75-53-81(65-93-45-31-27-23-19-3)59-85(57-75)83-37-39-87(89-61-83)88-40-38-84(62-90-88)86-58-76(54-82(60-86)66-94-46-32-28-24-20-4)36-34-74-50-78(42-48-96(70(11)12,71(13)14)72(15)16)56-80(52-74)64-92-44-30-26-22-18-2/h37-40,49-62,67-72H,17-32,43-46,63-66H2,1-16H3
InChIKeyKVFUAOSFJKVJIV-UHFFFAOYSA-N
MW1326.11 g/mol
LogP23.80
Rot. Bonds37

About 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane

2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane (PubChem CID 11159200) has the molecular formula C88H120N2O4Si2 and a molecular weight of 1326.11 g/mol. Its IUPAC name is 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane.

Molecular Properties

Compound Name2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
PubChem CID11159200
Molecular FormulaC88H120N2O4Si2
Molecular Weight1326.11 g/mol
Exact Mass1324.88
IUPAC Name2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane
SMILESCCCCCCOCc1cc(C#Cc2cc(COCCCCCC)cc(-c3ccc(-c4ccc(-c5cc(C#Cc6cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(COCCCCCC)c6)cc(COCCCCCC)c5)cn4)nc3)c2)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1
InChIInChI=1S/C88H120N2O4Si2/c1-17-21-25-29-43-91-63-79-51-73(49-77(55-79)41-47-95(67(5)6,68(7)8)69(9)10)33-35-75-53-81(65-93-45-31-27-23-19-3)59-85(57-75)83-37-39-87(89-61-83)88-40-38-84(62-90-88)86-58-76(54-82(60-86)66-94-46-32-28-24-20-4)36-34-74-50-78(42-48-96(70(11)12,71(13)14)72(15)16)56-80(52-74)64-92-44-30-26-22-18-2/h37-40,49-62,67-72H,17-32,43-46,63-66H2,1-16H3
InChIKeyKVFUAOSFJKVJIV-UHFFFAOYSA-N
XLogP23.80
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds37
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001326.11
LogP ≤ 523.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-((Benzyloxy)methyl)-4'-(tert-butyl)-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908964
5-[3-Ethynyl-5-(hexoxymethyl)phenyl]-2-[5-[3-ethynyl-5-(hexoxymethyl)phenyl]-2-pyridinyl]pyridine
CID 86048374
4-(5'-((4-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-ylethynyl)phenyl)ethynyl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494221
4-(5'-((4-(3,7,11,14,17-Pentaoxa-5(2,6)-pyridina-1,9(1,4)-dibenzenacyclooctadecaphane-54-yl)phenyl)ethynyl)-[2,2'-bipyridin]-5-yl)aniline
CID 121494223
8,17,30,39-Tetrakis(hexoxymethyl)-3,22,25,44-tetrazanonacyclo[40.2.2.22,5.220,23.224,27.16,10.115,19.128,32.137,41]hexapentaconta-1(44),2,4,6(54),7,9,15,17,19(53),20,22,24,26,28(48),29,31,37,39,41(47),42,45,49,51,55-tetracosaen-11,13,33,35-tetrayne
CID 134941200
2-[2-[(2R,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]pyridine
CID 138964319
2-[2-[(2S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]phenyl]pyridine
CID 138964323
2,2'-(4,4'-Bis((benzyloxy)methyl)-[1,1'-biphenyl]-2,2'-diyl)bis(3-methylpyridine)
CID 155908948
21,24,51,54,71,74-Hexakis((triethylsilyl)oxy)-1,3(5,2)-dipyridina-4,6,8(1,4)-tribenzena-2,5,7(1,4)-tricyclohexanacyclooctaphane-22,25,52,55,72,75-hexaene
CID 166436620
21,24,51,54,81,84-Hexakis((triethylsilyl)oxy)-1,3(5,2)-dipyridina-4,6,7,9(1,4)-tetrabenzena-2,5,8(1,4)-tricyclohexanacyclononaphane-22,25,52,55,82,85-hexaene
CID 166436621
51,54,71,74-Tetramethoxy-21,24-bis((triethylsilyl)oxy)-1,3(5,2)-dipyridina-4,6,8(1,4)-tribenzena-2,5,7(1,4)-tricyclohexanacyclooctaphane-22,25,52,55,72,75-hexaene
CID 166436622
31,34,61,64,81,84-Hexakis((triethylsilyl)oxy)-1,5(2,5)-dipyridina-2,4,7(1,4)-tribenzena-3,6,8(1,4)-tricyclohexanacyclooctaphane-32,35,62,65,82,85-hexaene
CID 166436623

Frequently Asked Questions

What is the IUPAC name of 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane?
The IUPAC name of 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane (CID 11159200) is 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane.
What is the SMILES notation for 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane?
The canonical SMILES for 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane is CCCCCCOCc1cc(C#Cc2cc(COCCCCCC)cc(-c3ccc(-c4ccc(-c5cc(C#Cc6cc(C#C[Si](C(C)C)(C(C)C)C(C)C)cc(COCCCCCC)c6)cc(COCCCCCC)c5)cn4)nc3)c2)cc(C#C[Si](C(C)C)(C(C)C)C(C)C)c1.
What is the InChIKey of 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane?
The InChIKey is KVFUAOSFJKVJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C88H120N2O4Si2/c1-17-21-25-29-43-91-63-79-51-73(49-77(55-79)41-47-95(67(5)6,68(7)8)69(9)10)33-35-75-53-81(65-93-45-31-27-23-19-3)59-85(57-75)83-37-39-87(89-61-83)88-40-38-84(62-90-88)86-58-76(54-82(60-86)66-94-46-32-28-24-20-4)36-34-74-50-78(42-48-96(70(11)12,71(13)14)72(15)16)56-80(52-74)64-92-44-30-26-22-18-2/h37-40,49-62,67-72H,17-32,43-46,63-66H2,1-16H3.
What are the key properties of 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane?
2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane has a molecular weight of 1326.11 g/mol, XLogP of 23.80, 37 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[6-[5-[3-(hexoxymethyl)-5-[2-[3-(hexoxymethyl)-5-[2-tri(propan-2-yl)silylethynyl]phenyl]ethynyl]phenyl]-2-pyridinyl]-3-pyridinyl]phenyl]ethynyl]phenyl]ethynyl-tri(propan-2-yl)silane is sourced from PubChem (CID 11159200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).