1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane

C60H54 — CID 140545276

IUPAC1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane
SMILESC#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1C12CC3CC(CC(C3)C1C1C3CC4CC(C3)CC1(c1cc(-c3ccccc3)cc(-c3ccccc3)c1C#C)C4)C2
InChIInChI=1S/C60H54/c1-3-51-53(45-21-13-7-14-22-45)31-47(43-17-9-5-10-18-43)33-55(51)59-35-39-25-40(36-59)28-49(27-39)57(59)58-50-29-41-26-42(30-50)38-60(58,37-41)56-34-48(44-19-11-6-12-20-44)32-54(52(56)4-2)46-23-15-8-16-24-46/h1-2,5-24,31-34,39-42,49-50,57-58H,25-30,35-38H2
InChIKeyVZZXPVIKPFMVHQ-UHFFFAOYSA-N
MW775.09 g/mol
LogP14.41
Rot. Bonds7

About 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane

1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane (PubChem CID 140545276) has the molecular formula C60H54 and a molecular weight of 775.09 g/mol. Its IUPAC name is 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane.

Molecular Properties

Compound Name1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane
PubChem CID140545276
Molecular FormulaC60H54
Molecular Weight775.09 g/mol
Exact Mass774.42
IUPAC Name1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane
SMILESC#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1C12CC3CC(CC(C3)C1C1C3CC4CC(C3)CC1(c1cc(-c3ccccc3)cc(-c3ccccc3)c1C#C)C4)C2
InChIInChI=1S/C60H54/c1-3-51-53(45-21-13-7-14-22-45)31-47(43-17-9-5-10-18-43)33-55(51)59-35-39-25-40(36-59)28-49(27-39)57(59)58-50-29-41-26-42(30-50)38-60(58,37-41)56-34-48(44-19-11-6-12-20-44)32-54(52(56)4-2)46-23-15-8-16-24-46/h1-2,5-24,31-34,39-42,49-50,57-58H,25-30,35-38H2
InChIKeyVZZXPVIKPFMVHQ-UHFFFAOYSA-N
XLogP14.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.09
LogP ≤ 514.41
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

2-ethynyl-1,3,5-triphenylbenzene
CID 173113507
1-(1-adamantyl)-2,4-bis(2-ethynyl-3,5-diphenylphenyl)adamantane
CID 141215707
(8R,9S)-pentacyclo[10.3.1.110,14.01,9.02,7]heptadeca-2,4,6-trien-8-amine
CID 73347790
adamantane-1-carboxylate;phenyl-bis(2,4,6-triphenylphenyl)sulfanium
CID 157246543
N-[4-(3-pentacyclo[9.3.1.19,13.01,8.02,7]hexadeca-2,4,6-trienyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 138669936
1-[4-[4-(3-methyl-5-phenylphenyl)phenyl]naphthalen-1-yl]adamantane
CID 169055147
3-[3-(1-adamantyl)-4-hydroxyphenyl]-5-phenylbenzaldehyde
CID 86592393
2-methoxy-1-phenyladamantane
CID 133063988
1-(2-methoxy-5-phenylphenyl)adamantane
CID 67688498
1-[4-(4-bromophenyl)-2,5-diphenylphenyl]adamantane
CID 163362408
4-(4'-phenylspiro[adamantane-2,9'-fluorene]-2'-yl)benzonitrile
CID 168798414
1,4-diethynyl-2,5-diphenylbenzene
CID 11644823

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane?
The IUPAC name of 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane (CID 140545276) is 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane.
What is the SMILES notation for 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane?
The canonical SMILES for 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane is C#Cc1c(-c2ccccc2)cc(-c2ccccc2)cc1C12CC3CC(CC(C3)C1C1C3CC4CC(C3)CC1(c1cc(-c3ccccc3)cc(-c3ccccc3)c1C#C)C4)C2.
What is the InChIKey of 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane?
The InChIKey is VZZXPVIKPFMVHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H54/c1-3-51-53(45-21-13-7-14-22-45)31-47(43-17-9-5-10-18-43)33-55(51)59-35-39-25-40(36-59)28-49(27-39)57(59)58-50-29-41-26-42(30-50)38-60(58,37-41)56-34-48(44-19-11-6-12-20-44)32-54(52(56)4-2)46-23-15-8-16-24-46/h1-2,5-24,31-34,39-42,49-50,57-58H,25-30,35-38H2.
What are the key properties of 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane?
1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane has a molecular weight of 775.09 g/mol, XLogP of 14.41, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethynyl-3,5-diphenylphenyl)-2-[1-(2-ethynyl-3,5-diphenylphenyl)-2-adamantyl]adamantane is sourced from PubChem (CID 140545276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).