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

C76H96N4 — CID 118345596

IUPAC2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(/C=C/c5ccc(C)cc5)cc4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C76H96N4/c1-7-11-15-19-23-27-32-64-53-69(65(52-58(64)6)33-28-24-20-16-12-8-2)72-56-73(80-76(79-72)71-50-49-63-48-47-62-36-31-51-77-74(62)75(63)78-71)70-55-66(34-29-25-21-17-13-9-3)68(54-67(70)35-30-26-22-18-14-10-4)61-45-43-60(44-46-61)42-41-59-39-37-57(5)38-40-59/h31,36-56H,7-30,32-35H2,1-6H3/b42-41+
InChIKeyNCMJZMYNOBZICS-WQVHNPAPSA-N
MW1065.63 g/mol
LogP22.64
Rot. Bonds34

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

2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline (PubChem CID 118345596) has the molecular formula C76H96N4 and a molecular weight of 1065.63 g/mol. Its IUPAC name is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
PubChem CID118345596
Molecular FormulaC76H96N4
Molecular Weight1065.63 g/mol
Exact Mass1064.76
IUPAC Name2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline
SMILESCCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(/C=C/c5ccc(C)cc5)cc4)cc3CCCCCCCC)nc(-c3ccc4ccc5cccnc5c4n3)n2)c(CCCCCCCC)cc1C
InChIInChI=1S/C76H96N4/c1-7-11-15-19-23-27-32-64-53-69(65(52-58(64)6)33-28-24-20-16-12-8-2)72-56-73(80-76(79-72)71-50-49-63-48-47-62-36-31-51-77-74(62)75(63)78-71)70-55-66(34-29-25-21-17-13-9-3)68(54-67(70)35-30-26-22-18-14-10-4)61-45-43-60(44-46-61)42-41-59-39-37-57(5)38-40-59/h31,36-56H,7-30,32-35H2,1-6H3/b42-41+
InChIKeyNCMJZMYNOBZICS-WQVHNPAPSA-N
XLogP22.64
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.63
LogP ≤ 522.64
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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The IUPAC name of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline (CID 118345596) is 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]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-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The canonical SMILES for 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline is CCCCCCCCc1cc(-c2cc(-c3cc(CCCCCCCC)c(-c4ccc(/C=C/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-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
The InChIKey is NCMJZMYNOBZICS-WQVHNPAPSA-N. The full InChI is InChI=1S/C76H96N4/c1-7-11-15-19-23-27-32-64-53-69(65(52-58(64)6)33-28-24-20-16-12-8-2)72-56-73(80-76(79-72)71-50-49-63-48-47-62-36-31-51-77-74(62)75(63)78-71)70-55-66(34-29-25-21-17-13-9-3)68(54-67(70)35-30-26-22-18-14-10-4)61-45-43-60(44-46-61)42-41-59-39-37-57(5)38-40-59/h31,36-56H,7-30,32-35H2,1-6H3/b42-41+.
What are the key properties of 2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline?
2-[4-(4-methyl-2,5-dioctylphenyl)-6-[4-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline has a molecular weight of 1065.63 g/mol, XLogP of 22.64, 34 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-[(E)-2-(4-methylphenyl)ethenyl]phenyl]-2,5-dioctylphenyl]pyrimidin-2-yl]-1,10-phenanthroline is sourced from PubChem (CID 118345596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).