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

C128H84 — CID 159260924

IUPAC1,8-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
SMILESC(#Cc1cc(-c2c3ccccc3cc3ccccc23)c2ccc3c(-c4c5ccccc5cc5ccccc45)cc(C#Cc4ccccc4)c4ccc1c2c43)c1ccccc1.CC(C)(C)c1ccc(C#Cc2cc(-c3c4ccccc4cc4ccccc34)c3ccc4c(-c5c6ccccc6cc6ccccc56)cc(C#Cc5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C68H50.C60H34/c1-67(2,3)51-31-25-43(26-32-51)23-29-49-41-61(63-53-19-11-7-15-45(53)39-46-16-8-12-20-54(46)63)59-37-38-60-62(64-55-21-13-9-17-47(55)40-48-18-10-14-22-56(48)64)42-50(58-36-35-57(49)65(59)66(58)60)30-24-44-27-33-52(34-28-44)68(4,5)6;1-3-15-39(16-4-1)27-29-45-37-55(57-47-23-11-7-19-41(47)35-42-20-8-12-24-48(42)57)53-33-34-54-56(58-49-25-13-9-21-43(49)36-44-22-10-14-26-50(44)58)38-46(30-28-40-17-5-2-6-18-40)52-32-31-51(45)59(53)60(52)54/h7-22,25-28,31-42H,1-6H3;1-26,31-38H
InChIKeyKWMMBYFRWVSOGN-UHFFFAOYSA-N
MW1622.08 g/mol
LogP33.26
Rot. Bonds4

About 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

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 (PubChem CID 159260924) has the molecular formula C128H84 and a molecular weight of 1622.08 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,8-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
PubChem CID159260924
Molecular FormulaC128H84
Molecular Weight1622.08 g/mol
Exact Mass1620.66
IUPAC Name1,8-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
SMILESC(#Cc1cc(-c2c3ccccc3cc3ccccc23)c2ccc3c(-c4c5ccccc5cc5ccccc45)cc(C#Cc4ccccc4)c4ccc1c2c43)c1ccccc1.CC(C)(C)c1ccc(C#Cc2cc(-c3c4ccccc4cc4ccccc34)c3ccc4c(-c5c6ccccc6cc6ccccc56)cc(C#Cc5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1
InChIInChI=1S/C68H50.C60H34/c1-67(2,3)51-31-25-43(26-32-51)23-29-49-41-61(63-53-19-11-7-15-45(53)39-46-16-8-12-20-54(46)63)59-37-38-60-62(64-55-21-13-9-17-47(55)40-48-18-10-14-22-56(48)64)42-50(58-36-35-57(49)65(59)66(58)60)30-24-44-27-33-52(34-28-44)68(4,5)6;1-3-15-39(16-4-1)27-29-45-37-55(57-47-23-11-7-19-41(47)35-42-20-8-12-24-48(42)57)53-33-34-54-56(58-49-25-13-9-21-43(49)36-44-22-10-14-26-50(44)58)38-46(30-28-40-17-5-2-6-18-40)52-32-31-51(45)59(53)60(52)54/h7-22,25-28,31-42H,1-6H3;1-26,31-38H
InChIKeyKWMMBYFRWVSOGN-UHFFFAOYSA-N
XLogP33.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms128
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001622.08
LogP ≤ 533.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

1,8-bis[2-(4-tert-butylphenyl)ethynyl]-3,6-dinaphthalen-1-ylpyrene
CID 155614887
4-[2-[3,6-di(anthracen-9-yl)-8-[2-(4-isocyanophenyl)ethynyl]pyren-1-yl]ethynyl]benzonitrile
CID 155614882
9-(2-phenylethynyl)phenanthrene
CID 71412367
1,4-bis(4-tert-butylphenyl)-2,5-bis[2-(4-tert-butylphenyl)ethynyl]benzene
CID 44520678
9-(4-tert-butylphenyl)-10-phenanthren-9-ylanthracene
CID 59592442
1,6-bis(4-tert-butylphenyl)-3,8-bis(4-naphthalen-1-ylphenyl)pyrene
CID 59391221
1-anthracen-9-yl-6-tert-butylpyrene
CID 140650332
1-[2-hydroxy-3-(2-phenylethynyl)naphthalen-1-yl]-3-(2-phenylethynyl)naphthalen-2-ol
CID 12036498
2-[2-(4-tert-butylphenyl)ethynyl]benzonitrile
CID 156693057
2-tert-butyl-1,4-bis(2-phenylethynyl)naphthalene
CID 169050020
N,N-diphenyl-4-[2-[6-[2-[4-(N-phenylanilino)phenyl]ethynyl]-3,8-bis(2-phenylphenyl)pyren-1-yl]ethynyl]aniline
CID 155614851
1-(2-tert-butyl-10-pyren-1-ylanthracen-9-yl)pyrene
CID 71414007

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C(#Cc1cc(-c2c3ccccc3cc3ccccc23)c2ccc3c(-c4c5ccccc5cc5ccccc45)cc(C#Cc4ccccc4)c4ccc1c2c43)c1ccccc1.CC(C)(C)c1ccc(C#Cc2cc(-c3c4ccccc4cc4ccccc34)c3ccc4c(-c5c6ccccc6cc6ccccc56)cc(C#Cc5ccc(C(C)(C)C)cc5)c5ccc2c3c54)cc1.
What is the InChIKey of 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?
The InChIKey is KWMMBYFRWVSOGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H50.C60H34/c1-67(2,3)51-31-25-43(26-32-51)23-29-49-41-61(63-53-19-11-7-15-45(53)39-46-16-8-12-20-54(46)63)59-37-38-60-62(64-55-21-13-9-17-47(55)40-48-18-10-14-22-56(48)64)42-50(58-36-35-57(49)65(59)66(58)60)30-24-44-27-33-52(34-28-44)68(4,5)6;1-3-15-39(16-4-1)27-29-45-37-55(57-47-23-11-7-19-41(47)35-42-20-8-12-24-48(42)57)53-33-34-54-56(58-49-25-13-9-21-43(49)36-44-22-10-14-26-50(44)58)38-46(30-28-40-17-5-2-6-18-40)52-32-31-51(45)59(53)60(52)54/h7-22,25-28,31-42H,1-6H3;1-26,31-38H.
What are the key properties of 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?
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 has a molecular weight of 1622.08 g/mol, XLogP of 33.26, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159260924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).