4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine

C56H52N4 — CID 123990852

IUPAC4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine
SMILESCCCCCCCCC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccc(C)cc4)n3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(C)cc4)n3)cc21
InChIInChI=1S/C56H52N4/c1-5-6-7-8-9-16-33-56(4)48-34-44(52-36-50(40-17-12-10-13-18-40)57-54(59-52)42-25-21-38(2)22-26-42)29-31-46(48)47-32-30-45(35-49(47)56)53-37-51(41-19-14-11-15-20-41)58-55(60-53)43-27-23-39(3)24-28-43/h10-15,17-32,34-37H,5-9,16,33H2,1-4H3
InChIKeyCOKGQAZFFQRNLD-UHFFFAOYSA-N
MW781.06 g/mol
LogP14.92
Rot. Bonds13

About 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine

4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine (PubChem CID 123990852) has the molecular formula C56H52N4 and a molecular weight of 781.06 g/mol. Its IUPAC name is 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine.

Molecular Properties

Compound Name4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine
PubChem CID123990852
Molecular FormulaC56H52N4
Molecular Weight781.06 g/mol
Exact Mass780.42
IUPAC Name4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine
SMILESCCCCCCCCC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccc(C)cc4)n3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(C)cc4)n3)cc21
InChIInChI=1S/C56H52N4/c1-5-6-7-8-9-16-33-56(4)48-34-44(52-36-50(40-17-12-10-13-18-40)57-54(59-52)42-25-21-38(2)22-26-42)29-31-46(48)47-32-30-45(35-49(47)56)53-37-51(41-19-14-11-15-20-41)58-55(60-53)43-27-23-39(3)24-28-43/h10-15,17-32,34-37H,5-9,16,33H2,1-4H3
InChIKeyCOKGQAZFFQRNLD-UHFFFAOYSA-N
XLogP14.92
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.06
LogP ≤ 514.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine?
The IUPAC name of 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine (CID 123990852) is 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine.
What is the SMILES notation for 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine?
The canonical SMILES for 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine is CCCCCCCCC1(C)c2cc(-c3cc(-c4ccccc4)nc(-c4ccc(C)cc4)n3)ccc2-c2ccc(-c3cc(-c4ccccc4)nc(-c4ccc(C)cc4)n3)cc21.
What is the InChIKey of 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine?
The InChIKey is COKGQAZFFQRNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52N4/c1-5-6-7-8-9-16-33-56(4)48-34-44(52-36-50(40-17-12-10-13-18-40)57-54(59-52)42-25-21-38(2)22-26-42)29-31-46(48)47-32-30-45(35-49(47)56)53-37-51(41-19-14-11-15-20-41)58-55(60-53)43-27-23-39(3)24-28-43/h10-15,17-32,34-37H,5-9,16,33H2,1-4H3.
What are the key properties of 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine?
4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine has a molecular weight of 781.06 g/mol, XLogP of 14.92, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-methyl-7-[2-(4-methylphenyl)-6-phenylpyrimidin-4-yl]-9-octylfluoren-2-yl]-2-(4-methylphenyl)-6-phenylpyrimidine is sourced from PubChem (CID 123990852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).