4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol

C113H102O10 — CID 87665644

IUPAC4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol
SMILESCOc1ccccc1C(OCCC#Cc1ccc(C23CC4(c5ccc(C#CCCO)cc5)CC(c5ccc(C#CCCOC(c6ccccc6)(c6ccccc6OC)c6ccccc6OC)cc5)(C2)CC(c2ccc(C#CCCOC(c5ccccc5)(c5ccccc5OC)c5ccccc5OC)cc2)(C4)C3)cc1)(c1ccccc1)c1ccccc1OC
InChIInChI=1S/C113H102O10/c1-115-101-52-22-16-46-95(101)111(92-40-10-7-11-41-92,96-47-17-23-53-102(96)116-2)121-75-33-29-37-85-60-68-89(69-61-85)108-78-107(88-66-58-84(59-67-88)36-28-32-74-114)79-109(81-108,90-70-62-86(63-71-90)38-30-34-76-122-112(93-42-12-8-13-43-93,97-48-18-24-54-103(97)117-3)98-49-19-25-55-104(98)118-4)83-110(80-107,82-108)91-72-64-87(65-73-91)39-31-35-77-123-113(94-44-14-9-15-45-94,99-50-20-26-56-105(99)119-5)100-51-21-27-57-106(100)120-6/h7-27,40-73,114H,32-35,74-83H2,1-6H3
InChIKeyFNOARDMLSFSJCS-UHFFFAOYSA-N
MW1620.05 g/mol
LogP22.16
Rot. Bonds29

About 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol

4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol (PubChem CID 87665644) has the molecular formula C113H102O10 and a molecular weight of 1620.05 g/mol. Its IUPAC name is 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol
PubChem CID87665644
Molecular FormulaC113H102O10
Molecular Weight1620.05 g/mol
Exact Mass1618.75
IUPAC Name4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol
SMILESCOc1ccccc1C(OCCC#Cc1ccc(C23CC4(c5ccc(C#CCCO)cc5)CC(c5ccc(C#CCCOC(c6ccccc6)(c6ccccc6OC)c6ccccc6OC)cc5)(C2)CC(c2ccc(C#CCCOC(c5ccccc5)(c5ccccc5OC)c5ccccc5OC)cc2)(C4)C3)cc1)(c1ccccc1)c1ccccc1OC
InChIInChI=1S/C113H102O10/c1-115-101-52-22-16-46-95(101)111(92-40-10-7-11-41-92,96-47-17-23-53-102(96)116-2)121-75-33-29-37-85-60-68-89(69-61-85)108-78-107(88-66-58-84(59-67-88)36-28-32-74-114)79-109(81-108,90-70-62-86(63-71-90)38-30-34-76-122-112(93-42-12-8-13-43-93,97-48-18-24-54-103(97)117-3)98-49-19-25-55-104(98)118-4)83-110(80-107,82-108)91-72-64-87(65-73-91)39-31-35-77-123-113(94-44-14-9-15-45-94,99-50-20-26-56-105(99)119-5)100-51-21-27-57-106(100)120-6/h7-27,40-73,114H,32-35,74-83H2,1-6H3
InChIKeyFNOARDMLSFSJCS-UHFFFAOYSA-N
XLogP22.16
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds29
Heavy Atoms123
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001620.05
LogP ≤ 522.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[2-[bis(2-methoxyphenyl)-phenylmethoxy]ethoxy]ethoxy]ethanol
CID 126752153
3-[(2-methoxyphenyl)-diphenylmethoxy]propan-1-ol
CID 67427364
1-[[amino-[bis(2-methoxyphenyl)-phenylmethoxy]phosphanyl]oxy-(2-methoxyphenyl)-phenylmethyl]-2-methoxybenzene
CID 67065346
2-amino-1-[bis(2-methoxyphenyl)-phenylmethoxy]propan-1-ol
CID 67730640
3-[bis(2-methoxyphenyl)-phenylmethyl]sulfanylpropan-1-ol
CID 70193327
4-(6-methoxynaphthalen-2-yl)but-3-yn-1-ol
CID 54995677
heptakis([diphenyl(propoxy)methyl]benzene);2-trityloxyethanol
CID 159570808
4-(4-propoxyphenyl)but-3-yn-1-ol
CID 60800610
4-(2-chloro-6-methoxyphenyl)but-3-yn-1-ol
CID 130609909
3-[[5-(4-hydroxybut-1-ynyl)-2-methoxyphenyl]methylsulfanyl]butan-2-ol
CID 107771545
2-methoxy-1-(2-methoxyphenyl)-1-phenylethanol
CID 103465436
2-[2-[bis(4-methoxyphenyl)-phenylmethoxy]ethyldisulfanyl]ethanol
CID 11408463

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol (CID 87665644) is 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol is COc1ccccc1C(OCCC#Cc1ccc(C23CC4(c5ccc(C#CCCO)cc5)CC(c5ccc(C#CCCOC(c6ccccc6)(c6ccccc6OC)c6ccccc6OC)cc5)(C2)CC(c2ccc(C#CCCOC(c5ccccc5)(c5ccccc5OC)c5ccccc5OC)cc2)(C4)C3)cc1)(c1ccccc1)c1ccccc1OC.
What is the InChIKey of 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol?
The InChIKey is FNOARDMLSFSJCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C113H102O10/c1-115-101-52-22-16-46-95(101)111(92-40-10-7-11-41-92,96-47-17-23-53-102(96)116-2)121-75-33-29-37-85-60-68-89(69-61-85)108-78-107(88-66-58-84(59-67-88)36-28-32-74-114)79-109(81-108,90-70-62-86(63-71-90)38-30-34-76-122-112(93-42-12-8-13-43-93,97-48-18-24-54-103(97)117-3)98-49-19-25-55-104(98)118-4)83-110(80-107,82-108)91-72-64-87(65-73-91)39-31-35-77-123-113(94-44-14-9-15-45-94,99-50-20-26-56-105(99)119-5)100-51-21-27-57-106(100)120-6/h7-27,40-73,114H,32-35,74-83H2,1-6H3.
What are the key properties of 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol?
4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol has a molecular weight of 1620.05 g/mol, XLogP of 22.16, 29 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3,5,7-tris[4-[4-[bis(2-methoxyphenyl)-phenylmethoxy]but-1-ynyl]phenyl]-1-adamantyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 87665644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).