2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene

C65H48O5 — CID 57328817

IUPAC2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene
SMILESCOc1ccc(C#Cc2cc3c(C#Cc4ccc(OC)cc4)c(C#Cc4ccc(OC)cc4)c4cc(C(C)(C)C)cc5c(C#Cc6ccc(OC)cc6)c(C#Cc6ccc(OC)cc6)c(c2)c3c45)cc1
InChIInChI=1S/C65H48O5/c1-65(2,3)49-41-61-57(37-23-46-17-31-53(69-7)32-18-46)55(35-21-44-13-27-51(67-5)28-14-44)59-39-48(10-9-43-11-25-50(66-4)26-12-43)40-60-56(36-22-45-15-29-52(68-6)30-16-45)58(62(42-49)64(61)63(59)60)38-24-47-19-33-54(70-8)34-20-47/h11-20,25-34,39-42H,1-8H3
InChIKeyMDXJKVFTHJUUMN-UHFFFAOYSA-N
MW909.09 g/mol
LogP12.92
Rot. Bonds5

About 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene

2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene (PubChem CID 57328817) has the molecular formula C65H48O5 and a molecular weight of 909.09 g/mol. Its IUPAC name is 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene.

Molecular Properties

Compound Name2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene
PubChem CID57328817
Molecular FormulaC65H48O5
Molecular Weight909.09 g/mol
Exact Mass908.35
IUPAC Name2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene
SMILESCOc1ccc(C#Cc2cc3c(C#Cc4ccc(OC)cc4)c(C#Cc4ccc(OC)cc4)c4cc(C(C)(C)C)cc5c(C#Cc6ccc(OC)cc6)c(C#Cc6ccc(OC)cc6)c(c2)c3c45)cc1
InChIInChI=1S/C65H48O5/c1-65(2,3)49-41-61-57(37-23-46-17-31-53(69-7)32-18-46)55(35-21-44-13-27-51(67-5)28-14-44)59-39-48(10-9-43-11-25-50(66-4)26-12-43)40-60-56(36-22-45-15-29-52(68-6)30-16-45)58(62(42-49)64(61)63(59)60)38-24-47-19-33-54(70-8)34-20-47/h11-20,25-34,39-42H,1-8H3
InChIKeyMDXJKVFTHJUUMN-UHFFFAOYSA-N
XLogP12.92
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.09
LogP ≤ 512.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1,3-dimethoxy-5-[2-(4-methoxyphenyl)ethynyl]benzene
CID 11673405
1-[3,5-bis[2-(4-methoxyphenyl)ethynyl]phenyl]-3,5-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 102282889
2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene
CID 132820955
1,3-bis[2-(4-methoxyphenyl)ethynyl]-5-[2-(4-methylphenyl)ethynyl]benzene
CID 159712013
1,3-bis[2-(4-methoxyphenyl)ethynyl]benzene
CID 170459723
1,4-dibromo-2,5-bis[2-(4-methoxyphenyl)ethynyl]-3,6-dimethylbenzene
CID 59356855
1,5-bis(4-methoxyphenyl)-3-methylpenta-1,4-diyn-3-ol
CID 139242349
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
ditert-butyl-[2-(4-methoxyphenyl)ethynyl]phosphane
CID 102405659
1-O-[4-[2-(4-methoxyphenyl)ethynyl]phenyl] 3-O-[4-[2-(4-methoxyphenyl)propan-2-yl]phenyl] benzene-1,3-dicarboxylate
CID 59591578
2,6-difluoro-4-[2-[4-(4-methoxyphenyl)phenyl]ethynyl]benzonitrile
CID 59698412
bis[2-[4-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]-dimethylsilane
CID 101413036

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene?
The IUPAC name of 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene (CID 57328817) is 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene.
What is the SMILES notation for 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene?
The canonical SMILES for 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene is COc1ccc(C#Cc2cc3c(C#Cc4ccc(OC)cc4)c(C#Cc4ccc(OC)cc4)c4cc(C(C)(C)C)cc5c(C#Cc6ccc(OC)cc6)c(C#Cc6ccc(OC)cc6)c(c2)c3c45)cc1.
What is the InChIKey of 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene?
The InChIKey is MDXJKVFTHJUUMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H48O5/c1-65(2,3)49-41-61-57(37-23-46-17-31-53(69-7)32-18-46)55(35-21-44-13-27-51(67-5)28-14-44)59-39-48(10-9-43-11-25-50(66-4)26-12-43)40-60-56(36-22-45-15-29-52(68-6)30-16-45)58(62(42-49)64(61)63(59)60)38-24-47-19-33-54(70-8)34-20-47/h11-20,25-34,39-42H,1-8H3.
What are the key properties of 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene?
2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene has a molecular weight of 909.09 g/mol, XLogP of 12.92, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,5,7,9,10-pentakis[2-(4-methoxyphenyl)ethynyl]pyrene is sourced from PubChem (CID 57328817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).