2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene

C48H42O2 — CID 132820955

IUPAC2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene
SMILESCOc1ccc(C#Cc2cc(C(C)(C)C)cc(C#Cc3ccc(OC)cc3)c2-c2cc3ccc4cc(C(C)(C)C)cc5ccc(c2)c3c45)cc1
InChIInChI=1S/C48H42O2/c1-47(2,3)40-27-35(15-9-31-11-21-42(49-7)22-12-31)44(36(28-40)16-10-32-13-23-43(50-8)24-14-32)39-25-33-17-19-37-29-41(48(4,5)6)30-38-20-18-34(26-39)45(33)46(37)38/h11-14,17-30H,1-8H3
InChIKeyYRYHUIQSLBFJNB-UHFFFAOYSA-N
MW650.86 g/mol
LogP11.66
Rot. Bonds3

About 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene

2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene (PubChem CID 132820955) has the molecular formula C48H42O2 and a molecular weight of 650.86 g/mol. Its IUPAC name is 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene.

Molecular Properties

Compound Name2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene
PubChem CID132820955
Molecular FormulaC48H42O2
Molecular Weight650.86 g/mol
Exact Mass650.32
IUPAC Name2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene
SMILESCOc1ccc(C#Cc2cc(C(C)(C)C)cc(C#Cc3ccc(OC)cc3)c2-c2cc3ccc4cc(C(C)(C)C)cc5ccc(c2)c3c45)cc1
InChIInChI=1S/C48H42O2/c1-47(2,3)40-27-35(15-9-31-11-21-42(49-7)22-12-31)44(36(28-40)16-10-32-13-23-43(50-8)24-14-32)39-25-33-17-19-37-29-41(48(4,5)6)30-38-20-18-34(26-39)45(33)46(37)38/h11-14,17-30H,1-8H3
InChIKeyYRYHUIQSLBFJNB-UHFFFAOYSA-N
XLogP11.66
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.86
LogP ≤ 511.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene?
The IUPAC name of 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene (CID 132820955) is 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene.
What is the SMILES notation for 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene?
The canonical SMILES for 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene is COc1ccc(C#Cc2cc(C(C)(C)C)cc(C#Cc3ccc(OC)cc3)c2-c2cc3ccc4cc(C(C)(C)C)cc5ccc(c2)c3c45)cc1.
What is the InChIKey of 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene?
The InChIKey is YRYHUIQSLBFJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H42O2/c1-47(2,3)40-27-35(15-9-31-11-21-42(49-7)22-12-31)44(36(28-40)16-10-32-13-23-43(50-8)24-14-32)39-25-33-17-19-37-29-41(48(4,5)6)30-38-20-18-34(26-39)45(33)46(37)38/h11-14,17-30H,1-8H3.
What are the key properties of 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene?
2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene has a molecular weight of 650.86 g/mol, XLogP of 11.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-7-[4-tert-butyl-2,6-bis[2-(4-methoxyphenyl)ethynyl]phenyl]pyrene is sourced from PubChem (CID 132820955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).