2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline

C92H106N4 — CID 118345621

IUPAC2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5cc(-c6cccc(-c7ccc(C)cc7)c6)nc(-c6ccccc6)n5)cc4)cc3CCCCCCCC)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C92H106N4/c1-7-11-15-19-23-28-38-75-63-85(77(58-68(75)6)39-29-24-20-16-12-8-2)81-60-82(62-83(61-81)87-56-55-73-54-53-72-44-35-57-93-90(72)91(73)94-87)86-65-78(40-30-25-21-17-13-9-3)84(64-79(86)41-31-26-22-18-14-10-4)70-49-51-71(52-50-70)88-66-89(96-92(95-88)74-36-32-27-33-37-74)80-43-34-42-76(59-80)69-47-45-67(5)46-48-69/h27,32-37,42-66H,7-26,28-31,38-41H2,1-6H3
InChIKeyCWSAQNYLVIMJCP-UHFFFAOYSA-N
MW1267.89 g/mol
LogP27.14
Rot. Bonds36

About 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline

2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline (PubChem CID 118345621) has the molecular formula C92H106N4 and a molecular weight of 1267.89 g/mol. Its IUPAC name is 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline
PubChem CID118345621
Molecular FormulaC92H106N4
Molecular Weight1267.89 g/mol
Exact Mass1266.84
IUPAC Name2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5cc(-c6cccc(-c7ccc(C)cc7)c6)nc(-c6ccccc6)n5)cc4)cc3CCCCCCCC)c2)c(CCCCCCCC)cc1C
InChIInChI=1S/C92H106N4/c1-7-11-15-19-23-28-38-75-63-85(77(58-68(75)6)39-29-24-20-16-12-8-2)81-60-82(62-83(61-81)87-56-55-73-54-53-72-44-35-57-93-90(72)91(73)94-87)86-65-78(40-30-25-21-17-13-9-3)84(64-79(86)41-31-26-22-18-14-10-4)70-49-51-71(52-50-70)88-66-89(96-92(95-88)74-36-32-27-33-37-74)80-43-34-42-76(59-80)69-47-45-67(5)46-48-69/h27,32-37,42-66H,7-26,28-31,38-41H2,1-6H3
InChIKeyCWSAQNYLVIMJCP-UHFFFAOYSA-N
XLogP27.14
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms96
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001267.89
LogP ≤ 527.14
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-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-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-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline (CID 118345621) is 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline is CCCCCCCCc1cc(-c2cc(-c3ccc4ccc5cccnc5c4n3)cc(-c3cc(CCCCCCCC)c(-c4ccc(-c5cc(-c6cccc(-c7ccc(C)cc7)c6)nc(-c6ccccc6)n5)cc4)cc3CCCCCCCC)c2)c(CCCCCCCC)cc1C.
What is the InChIKey of 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline?
The InChIKey is CWSAQNYLVIMJCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H106N4/c1-7-11-15-19-23-28-38-75-63-85(77(58-68(75)6)39-29-24-20-16-12-8-2)81-60-82(62-83(61-81)87-56-55-73-54-53-72-44-35-57-93-90(72)91(73)94-87)86-65-78(40-30-25-21-17-13-9-3)84(64-79(86)41-31-26-22-18-14-10-4)70-49-51-71(52-50-70)88-66-89(96-92(95-88)74-36-32-27-33-37-74)80-43-34-42-76(59-80)69-47-45-67(5)46-48-69/h27,32-37,42-66H,7-26,28-31,38-41H2,1-6H3.
What are the key properties of 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline?
2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline has a molecular weight of 1267.89 g/mol, XLogP of 27.14, 36 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methyl-2,5-dioctylphenyl)-5-[4-[4-[6-[3-(4-methylphenyl)phenyl]-2-phenylpyrimidin-4-yl]phenyl]-2,5-dioctylphenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118345621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).