1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline

C61H41N3 — CID 140786241

IUPAC1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cccc(-c6nccc7ccccc67)c5)n4)c3)c2)cc1
InChIInChI=1S/C61H41N3/c1-5-17-42(18-6-1)51-35-52(43-19-7-2-8-20-43)38-55(37-51)47-26-15-27-48(33-47)58-41-59(56-39-53(44-21-9-3-10-22-44)36-54(40-56)45-23-11-4-12-24-45)64-61(63-58)50-29-16-28-49(34-50)60-57-30-14-13-25-46(57)31-32-62-60/h1-41H
InChIKeyLJKXSAPTLLEBPQ-UHFFFAOYSA-N
MW816.02 g/mol
LogP16.03
Rot. Bonds9

About 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline

1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline (PubChem CID 140786241) has the molecular formula C61H41N3 and a molecular weight of 816.02 g/mol. Its IUPAC name is 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline.

Molecular Properties

Compound Name1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
PubChem CID140786241
Molecular FormulaC61H41N3
Molecular Weight816.02 g/mol
Exact Mass815.33
IUPAC Name1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline
SMILESc1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cccc(-c6nccc7ccccc67)c5)n4)c3)c2)cc1
InChIInChI=1S/C61H41N3/c1-5-17-42(18-6-1)51-35-52(43-19-7-2-8-20-43)38-55(37-51)47-26-15-27-48(33-47)58-41-59(56-39-53(44-21-9-3-10-22-44)36-54(40-56)45-23-11-4-12-24-45)64-61(63-58)50-29-16-28-49(34-50)60-57-30-14-13-25-46(57)31-32-62-60/h1-41H
InChIKeyLJKXSAPTLLEBPQ-UHFFFAOYSA-N
XLogP16.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 516.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[4-(3,5-diphenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]isoquinoline
CID 140786417
1-[3-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline;2-(3,5-dipyridin-4-ylphenyl)-4,6-bis(4-pyridin-4-ylphenyl)pyrimidine;2-(3,5-dipyridin-4-ylphenyl)-4,6-bis(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 164974564
1-[3-(4,6-diphenylpyrimidin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582444
1-[4-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]phenyl]isoquinoline
CID 90401606
1-[4-[3-(4-isoquinolin-1-ylphenyl)-5-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]isoquinoline
CID 163990353
1-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]isoquinoline
CID 122426440
1-[4-(4-naphthalen-2-yl-6-phenylpyrimidin-2-yl)phenyl]isoquinoline
CID 58462262
1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-isoquinolin-1-ylphenyl]isoquinoline
CID 118582323
1-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]benzene-6-id-1-yl]isoquinoline;iridium
CID 140587086
CID 22917034
CID 22917034
9-[3-[3-(3-isoquinolin-1-ylphenyl)phenyl]-5-phenylphenyl]carbazole
CID 140587089
1-(3-phenylphenyl)-3-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]isoquinoline
CID 126578973

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline?
The IUPAC name of 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline (CID 140786241) is 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline.
What is the SMILES notation for 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline?
The canonical SMILES for 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline is c1ccc(-c2cc(-c3ccccc3)cc(-c3cccc(-c4cc(-c5cc(-c6ccccc6)cc(-c6ccccc6)c5)nc(-c5cccc(-c6nccc7ccccc67)c5)n4)c3)c2)cc1.
What is the InChIKey of 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline?
The InChIKey is LJKXSAPTLLEBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3/c1-5-17-42(18-6-1)51-35-52(43-19-7-2-8-20-43)38-55(37-51)47-26-15-27-48(33-47)58-41-59(56-39-53(44-21-9-3-10-22-44)36-54(40-56)45-23-11-4-12-24-45)64-61(63-58)50-29-16-28-49(34-50)60-57-30-14-13-25-46(57)31-32-62-60/h1-41H.
What are the key properties of 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline?
1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline has a molecular weight of 816.02 g/mol, XLogP of 16.03, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(3,5-diphenylphenyl)-6-[3-(3,5-diphenylphenyl)phenyl]pyrimidin-2-yl]phenyl]isoquinoline is sourced from PubChem (CID 140786241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).