1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene

C60H46 — CID 155614887

IUPAC1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
SMILESCC(C)(C)c1ccc(C#Cc2cc(-c3cccc4ccccc34)c3ccc4c(-c5cccc6ccccc56)cc(C#Cc5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C60H46/c1-59(2,3)45-29-23-39(24-30-45)21-27-43-37-55(51-19-11-15-41-13-7-9-17-47(41)51)53-35-36-54-56(52-20-12-16-42-14-8-10-18-48(42)52)38-44(50-34-33-49(43)57(53)58(50)54)28-22-40-25-31-46(32-26-40)60(4,5)6/h7-20,23-26,29-38H,1-6H3
InChIKeyKJODULGPYRREKW-UHFFFAOYSA-N
MW767.03 g/mol
LogP15.62
Rot. Bonds2

About 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene

1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene (PubChem CID 155614887) has the molecular formula C60H46 and a molecular weight of 767.03 g/mol. Its IUPAC name is 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene.

Molecular Properties

Compound Name1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
PubChem CID155614887
Molecular FormulaC60H46
Molecular Weight767.03 g/mol
Exact Mass766.36
IUPAC Name1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
SMILESCC(C)(C)c1ccc(C#Cc2cc(-c3cccc4ccccc34)c3ccc4c(-c5cccc6ccccc56)cc(C#Cc5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C60H46/c1-59(2,3)45-29-23-39(24-30-45)21-27-43-37-55(51-19-11-15-41-13-7-9-17-47(41)51)53-35-36-54-56(52-20-12-16-42-14-8-10-18-48(42)52)38-44(50-34-33-49(43)57(53)58(50)54)28-22-40-25-31-46(32-26-40)60(4,5)6/h7-20,23-26,29-38H,1-6H3
InChIKeyKJODULGPYRREKW-UHFFFAOYSA-N
XLogP15.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.03
LogP ≤ 515.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1,8-di(anthracen-9-yl)-3,6-bis[2-(4-tert-butylphenyl)ethynyl]pyrene;1,8-di(anthracen-9-yl)-3,6-bis(2-phenylethynyl)pyrene
CID 159260924
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
1,6-dinaphthalen-1-yl-3,8-diphenylpyrene
CID 59391123
1-(4-tert-butylphenyl)phenanthrene
CID 160779403
N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline
CID 155614851
3-methyl-1,6-dinaphthalen-1-ylpyrene
CID 142716789
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
1,3,6,8-tetrakis(4-naphthalen-1-ylphenyl)pyrene
CID 59391173
6-naphthalen-1-ylbenzo[c]phenanthrene
CID 123608674
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
1,6-bis(10-naphthalen-1-ylphenanthren-3-yl)-3,8-diphenylpyrene
CID 170778790

Frequently Asked Questions

What is the IUPAC name of 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene?
The IUPAC name of 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene (CID 155614887) is 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene.
What is the SMILES notation for 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene?
The canonical SMILES for 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene is CC(C)(C)c1ccc(C#Cc2cc(-c3cccc4ccccc34)c3ccc4c(-c5cccc6ccccc56)cc(C#Cc5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene?
The InChIKey is KJODULGPYRREKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46/c1-59(2,3)45-29-23-39(24-30-45)21-27-43-37-55(51-19-11-15-41-13-7-9-17-47(41)51)53-35-36-54-56(52-20-12-16-42-14-8-10-18-48(42)52)38-44(50-34-33-49(43)57(53)58(50)54)28-22-40-25-31-46(32-26-40)60(4,5)6/h7-20,23-26,29-38H,1-6H3.
What are the key properties of 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene?
1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene has a molecular weight of 767.03 g/mol, XLogP of 15.62, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene is sourced from PubChem (CID 155614887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).