4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine

C61H54N2O2 — CID 102359335

IUPAC4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine
SMILESCCCCCCOc1ccc(C#Cc2c3ccccc3cc3ccccc23)cc1-c1cc(-c2cc(C#Cc3c4ccccc4cc4ccccc34)ccc2OCCCCCC)nc(C)n1
InChIInChI=1S/C61H54N2O2/c1-4-6-8-18-36-64-60-34-30-44(28-32-54-50-24-14-10-20-46(50)40-47-21-11-15-25-51(47)54)38-56(60)58-42-59(63-43(3)62-58)57-39-45(31-35-61(57)65-37-19-9-7-5-2)29-33-55-52-26-16-12-22-48(52)41-49-23-13-17-27-53(49)55/h10-17,20-27,30-31,34-35,38-42H,4-9,18-19,36-37H2,1-3H3
InChIKeyHCDOSBIAZNLZQL-UHFFFAOYSA-N
MW847.12 g/mol
LogP15.45
Rot. Bonds14

About 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine

4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine (PubChem CID 102359335) has the molecular formula C61H54N2O2 and a molecular weight of 847.12 g/mol. Its IUPAC name is 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine
PubChem CID102359335
Molecular FormulaC61H54N2O2
Molecular Weight847.12 g/mol
Exact Mass846.42
IUPAC Name4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine
SMILESCCCCCCOc1ccc(C#Cc2c3ccccc3cc3ccccc23)cc1-c1cc(-c2cc(C#Cc3c4ccccc4cc4ccccc34)ccc2OCCCCCC)nc(C)n1
InChIInChI=1S/C61H54N2O2/c1-4-6-8-18-36-64-60-34-30-44(28-32-54-50-24-14-10-20-46(50)40-47-21-11-15-25-51(47)54)38-56(60)58-42-59(63-43(3)62-58)57-39-45(31-35-61(57)65-37-19-9-7-5-2)29-33-55-52-26-16-12-22-48(52)41-49-23-13-17-27-53(49)55/h10-17,20-27,30-31,34-35,38-42H,4-9,18-19,36-37H2,1-3H3
InChIKeyHCDOSBIAZNLZQL-UHFFFAOYSA-N
XLogP15.45
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.12
LogP ≤ 515.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine?
The IUPAC name of 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine (CID 102359335) is 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine.
What is the SMILES notation for 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine?
The canonical SMILES for 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine is CCCCCCOc1ccc(C#Cc2c3ccccc3cc3ccccc23)cc1-c1cc(-c2cc(C#Cc3c4ccccc4cc4ccccc34)ccc2OCCCCCC)nc(C)n1.
What is the InChIKey of 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine?
The InChIKey is HCDOSBIAZNLZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H54N2O2/c1-4-6-8-18-36-64-60-34-30-44(28-32-54-50-24-14-10-20-46(50)40-47-21-11-15-25-51(47)54)38-56(60)58-42-59(63-43(3)62-58)57-39-45(31-35-61(57)65-37-19-9-7-5-2)29-33-55-52-26-16-12-22-48(52)41-49-23-13-17-27-53(49)55/h10-17,20-27,30-31,34-35,38-42H,4-9,18-19,36-37H2,1-3H3.
What are the key properties of 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine?
4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine has a molecular weight of 847.12 g/mol, XLogP of 15.45, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[5-(2-anthracen-9-ylethynyl)-2-hexoxyphenyl]-2-methylpyrimidine is sourced from PubChem (CID 102359335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).