2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline

C74H94N4 — CID 118345586

IUPAC2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc(C)cc5)cc4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C74H94N4/c1-7-11-15-19-23-27-32-62-51-67(63(50-56(62)6)33-28-24-20-16-12-8-2)70-54-71(78-74(77-70)69-48-47-61-46-45-60-36-31-49-75-72(60)73(61)76-69)68-53-64(34-29-25-21-17-13-9-3)66(52-65(68)35-30-26-22-18-14-10-4)59-43-41-58(42-44-59)57-39-37-55(5)38-40-57/h31,36-54H,7-30,32-35H2,1-6H3
InChIKeyPMWKACQQSBQJMH-UHFFFAOYSA-N
MW1039.59 g/mol
LogP22.14
Rot. Bonds33

About 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline

2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline (PubChem CID 118345586) has the molecular formula C74H94N4 and a molecular weight of 1039.59 g/mol. Its IUPAC name is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
PubChem CID118345586
Molecular FormulaC74H94N4
Molecular Weight1039.59 g/mol
Exact Mass1038.75
IUPAC Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc(C)cc5)cc4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C74H94N4/c1-7-11-15-19-23-27-32-62-51-67(63(50-56(62)6)33-28-24-20-16-12-8-2)70-54-71(78-74(77-70)69-48-47-61-46-45-60-36-31-49-75-72(60)73(61)76-69)68-53-64(34-29-25-21-17-13-9-3)66(52-65(68)35-30-26-22-18-14-10-4)59-43-41-58(42-44-59)57-39-37-55(5)38-40-57/h31,36-54H,7-30,32-35H2,1-6H3
InChIKeyPMWKACQQSBQJMH-UHFFFAOYSA-N
XLogP22.14
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds33
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001039.59
LogP ≤ 522.14
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_3', 'substructure': 'N/A'}

Analyze 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline (CID 118345586) is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline.
What is the SMILES notation for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline is CCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5ccc(C)cc5)cc4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C.
What is the InChIKey of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The InChIKey is PMWKACQQSBQJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H94N4/c1-7-11-15-19-23-27-32-62-51-67(63(50-56(62)6)33-28-24-20-16-12-8-2)70-54-71(78-74(77-70)69-48-47-61-46-45-60-36-31-49-75-72(60)73(61)76-69)68-53-64(34-29-25-21-17-13-9-3)66(52-65(68)35-30-26-22-18-14-10-4)59-43-41-58(42-44-59)57-39-37-55(5)38-40-57/h31,36-54H,7-30,32-35H2,1-6H3.
What are the key properties of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline has a molecular weight of 1039.59 g/mol, XLogP of 22.14, 33 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-(4-methylphenyl)phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 118345586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).