1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane

C86H66 — CID 90725731

IUPAC1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
SMILESC(#Cc1cc(C23CC4CC(CC(c5ccc(C67CC8CC(C6)CC(c6cc(C#Cc9ccccc9)c(C#Cc9ccccc9)c(C#Cc9ccccc9)c6)(C8)C7)cc5)(C4)C2)C3)cc(C#Cc2ccccc2)c1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C86H66/c1-7-19-63(20-8-1)31-37-73-49-79(50-74(38-32-64-21-9-2-10-22-64)81(73)45-35-67-27-15-5-16-28-67)85-57-69-47-70(58-85)54-83(53-69,61-85)77-41-43-78(44-42-77)84-55-71-48-72(56-84)60-86(59-71,62-84)80-51-75(39-33-65-23-11-3-12-24-65)82(46-36-68-29-17-6-18-30-68)76(52-80)40-34-66-25-13-4-14-26-66/h1-30,41-44,49-52,69-72H,47-48,53-62H2
InChIKeyBZNKYIXUGXWBJR-UHFFFAOYSA-N
MW1099.47 g/mol
LogP17.66
Rot. Bonds4

About 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane

1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane (PubChem CID 90725731) has the molecular formula C86H66 and a molecular weight of 1099.47 g/mol. Its IUPAC name is 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane.

Molecular Properties

Compound Name1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
PubChem CID90725731
Molecular FormulaC86H66
Molecular Weight1099.47 g/mol
Exact Mass1098.52
IUPAC Name1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane
SMILESC(#Cc1cc(C23CC4CC(CC(c5ccc(C67CC8CC(C6)CC(c6cc(C#Cc9ccccc9)c(C#Cc9ccccc9)c(C#Cc9ccccc9)c6)(C8)C7)cc5)(C4)C2)C3)cc(C#Cc2ccccc2)c1C#Cc1ccccc1)c1ccccc1
InChIInChI=1S/C86H66/c1-7-19-63(20-8-1)31-37-73-49-79(50-74(38-32-64-21-9-2-10-22-64)81(73)45-35-67-27-15-5-16-28-67)85-57-69-47-70(58-85)54-83(53-69,61-85)77-41-43-78(44-42-77)84-55-71-48-72(56-84)60-86(59-71,62-84)80-51-75(39-33-65-23-11-3-12-24-65)82(46-36-68-29-17-6-18-30-68)76(52-80)40-34-66-25-13-4-14-26-66/h1-30,41-44,49-52,69-72H,47-48,53-62H2
InChIKeyBZNKYIXUGXWBJR-UHFFFAOYSA-N
XLogP17.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001099.47
LogP ≤ 517.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-[3,4-bis(2-phenylethynyl)phenyl]-3-[4-[3-[3,4-bis(2-phenylethynyl)phenyl]-5,7-dimethyl-1-adamantyl]phenyl]-5,7-dimethyladamantane
CID 91607147
3-[4-[3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164818569
1-[3,5-bis(ethenyl)phenyl]-3-[4-[3-[3,5-bis(ethenyl)phenyl]-1-adamantyl]phenyl]adamantane
CID 91277770
1-(4-phenylsulfanylphenyl)adamantane
CID 118102997
8,8,9,9,10,10-hexafluoro-1,2-dimethoxy-5,13-dimethyl-4-phenyl-14-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]-3,15-dithiatetracyclo[10.3.0.02,6.07,11]pentadeca-4,6,11,13-tetraene
CID 177487558
3-[3,3,4,4,5,5-hexafluoro-2-[2-methoxy-4-methyl-5-[4-[(5R,7S)-3-[4-[2-[10-(2-phenylethynyl)anthracen-9-yl]ethynyl]phenyl]-1-adamantyl]phenyl]thiophen-3-yl]cyclopenten-1-yl]-2-methoxy-4-methyl-5-phenylthiophene
CID 177470816
1,3,5,7-tetrakis[4-(2-phenylethynyl)phenyl]adamantane;tetrakis[4-(2-phenylethynyl)phenyl]silane
CID 158134205
5-[3-(3,5-dihydroxyphenyl)-1-adamantyl]benzene-1,3-diol
CID 141391638
4-[4-[3-[4-[6-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]naphthalen-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;4-[4-[3-[4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-1-adamantyl]phenyl]benzonitrile
CID 164971413
1-bromo-3-(4-diphenylphosphorylphenyl)adamantane
CID 158364084
3-[4-(1-adamantyl)phenyl]prop-2-ynoic acid
CID 141276738
(5S,7S)-3-phenyladamantane-1-carboxylic acid
CID 98062703

Frequently Asked Questions

What is the IUPAC name of 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane?
The IUPAC name of 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane (CID 90725731) is 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane.
What is the SMILES notation for 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane?
The canonical SMILES for 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane is C(#Cc1cc(C23CC4CC(CC(c5ccc(C67CC8CC(C6)CC(c6cc(C#Cc9ccccc9)c(C#Cc9ccccc9)c(C#Cc9ccccc9)c6)(C8)C7)cc5)(C4)C2)C3)cc(C#Cc2ccccc2)c1C#Cc1ccccc1)c1ccccc1.
What is the InChIKey of 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane?
The InChIKey is BZNKYIXUGXWBJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H66/c1-7-19-63(20-8-1)31-37-73-49-79(50-74(38-32-64-21-9-2-10-22-64)81(73)45-35-67-27-15-5-16-28-67)85-57-69-47-70(58-85)54-83(53-69,61-85)77-41-43-78(44-42-77)84-55-71-48-72(56-84)60-86(59-71,62-84)80-51-75(39-33-65-23-11-3-12-24-65)82(46-36-68-29-17-6-18-30-68)76(52-80)40-34-66-25-13-4-14-26-66/h1-30,41-44,49-52,69-72H,47-48,53-62H2.
What are the key properties of 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane?
1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane has a molecular weight of 1099.47 g/mol, XLogP of 17.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4,5-tris(2-phenylethynyl)phenyl]-3-[4-[3-[3,4,5-tris(2-phenylethynyl)phenyl]-1-adamantyl]phenyl]adamantane is sourced from PubChem (CID 90725731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).