3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole

C51H34N4 — CID 170441150

IUPAC3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nn(-c6ccccc6)c6c5c(-c5ccccc5)cc5ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-15-37(16-6-1)45-33-42-21-13-14-24-44(42)50-48(45)49(54-55(50)43-22-11-4-12-23-43)40-31-27-36(28-32-40)35-25-29-39(30-26-35)47-34-46(38-17-7-2-8-18-38)52-51(53-47)41-19-9-3-10-20-41/h1-34H
InChIKeyAUJFDGAWIOTCGB-UHFFFAOYSA-N
MW702.86 g/mol
LogP12.97
Rot. Bonds7

About 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole

3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole (PubChem CID 170441150) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole.

Molecular Properties

Compound Name3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole
PubChem CID170441150
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole
SMILESc1ccc(-c2cc(-c3ccc(-c4ccc(-c5nn(-c6ccccc6)c6c5c(-c5ccccc5)cc5ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-15-37(16-6-1)45-33-42-21-13-14-24-44(42)50-48(45)49(54-55(50)43-22-11-4-12-23-43)40-31-27-36(28-32-40)35-25-29-39(30-26-35)47-34-46(38-17-7-2-8-18-38)52-51(53-47)41-19-9-3-10-20-41/h1-34H
InChIKeyAUJFDGAWIOTCGB-UHFFFAOYSA-N
XLogP12.97
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 512.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1,4-diphenyl-3-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]benzo[g]indazole
CID 170441371
1,3-diphenyl-4-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]indazole
CID 170441223
3,4-diphenyl-1-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]indazole
CID 170441339
4-[4-(4-phenanthren-9-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-1,3-diphenylbenzo[g]indazole
CID 170441247
2-[3-[4-(1,3-diphenylbenzo[g]indazol-4-yl)phenyl]phenyl]-9-phenyl-1,10-phenanthroline
CID 170441193
4-[2-(2,6-diphenyl-4-pyridinyl)phenyl]-1,3-diphenylbenzo[g]indazole
CID 170441665
7-(2,6-diphenyl-4-pyridinyl)-1,3,4-triphenylbenzo[g]indazole
CID 170441523
1,3,4-triphenyl-6-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]benzo[g]indazole
CID 170441473
7-[6-(4-dibenzothiophen-4-ylphenyl)-2-phenylpyrimidin-4-yl]-1,3,4-triphenylbenzo[g]indazole
CID 170441551
8-[4,6-bis(3-phenylphenyl)-1,3,5-triazin-2-yl]-1,3,4-triphenylbenzo[g]indazole
CID 170441597
1-[4-[4-(3,5-dipyridin-2-ylphenyl)phenyl]phenyl]-3,4-diphenylbenzo[g]indazole
CID 170441067
4-[4-[4-(4-dibenzofuran-4-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1,3-diphenylbenzo[g]indazole
CID 170441244

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole?
The IUPAC name of 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole (CID 170441150) is 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole.
What is the SMILES notation for 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole?
The canonical SMILES for 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole is c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nn(-c6ccccc6)c6c5c(-c5ccccc5)cc5ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole?
The InChIKey is AUJFDGAWIOTCGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-5-15-37(16-6-1)45-33-42-21-13-14-24-44(42)50-48(45)49(54-55(50)43-22-11-4-12-23-43)40-31-27-36(28-32-40)35-25-29-39(30-26-35)47-34-46(38-17-7-2-8-18-38)52-51(53-47)41-19-9-3-10-20-41/h1-34H.
What are the key properties of 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole?
3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole has a molecular weight of 702.86 g/mol, XLogP of 12.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-1,4-diphenylbenzo[g]indazole is sourced from PubChem (CID 170441150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).