4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine

C51H34N4 — CID 171054863

IUPAC4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
SMILESc1ccc(-c2cc(-c3cccc4c3nc(-c3ccccc3)c3c(N(c5ccccc5)c5ccccc5)cc5ccccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-6-19-35(20-7-1)44-34-45(53-51(52-44)37-23-10-3-11-24-37)42-31-18-32-43-47-41-30-17-16-25-38(41)33-46(48(47)49(54-50(42)43)36-21-8-2-9-22-36)55(39-26-12-4-13-27-39)40-28-14-5-15-29-40/h1-34H
InChIKeySDJSUCOSBYSFFM-UHFFFAOYSA-N
MW702.86 g/mol
LogP13.47
Rot. Bonds7

About 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine

4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine (PubChem CID 171054863) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine.

Molecular Properties

Compound Name4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
PubChem CID171054863
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
SMILESc1ccc(-c2cc(-c3cccc4c3nc(-c3ccccc3)c3c(N(c5ccccc5)c5ccccc5)cc5ccccc5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-6-19-35(20-7-1)44-34-45(53-51(52-44)37-23-10-3-11-24-37)42-31-18-32-43-47-41-30-17-16-25-38(41)33-46(48(47)49(54-50(42)43)36-21-8-2-9-22-36)55(39-26-12-4-13-27-39)40-28-14-5-15-29-40/h1-34H
InChIKeySDJSUCOSBYSFFM-UHFFFAOYSA-N
XLogP13.47
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.86
LogP ≤ 513.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(4,6-diphenyl-2-pyridinyl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054826
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine
CID 171055008
2-(2,6-diphenyl-4-pyridinyl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054873
N-[4-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 58028696
N-[4-[4-(6-naphthalen-1-yl-2-phenylpyrimidin-4-yl)phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 58028726
8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054752
N-[3-[11-(2,6-diphenylpyrimidin-4-yl)naphtho[2,1-b][1]benzofuran-6-yl]phenyl]-N-phenylnaphthalen-2-amine
CID 156549157
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054725
N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 171054886
4-(2,6-diphenylpyrimidin-4-yl)-6-phenyl-[1]benzofuro[3,2-c]quinoline
CID 158448378
6,10-diphenyl-4-[3-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenanthridine
CID 146548667
4-naphthalen-1-yl-2,6-diphenylpyrimidine
CID 71273252

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine?
The IUPAC name of 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine (CID 171054863) is 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine.
What is the SMILES notation for 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine?
The canonical SMILES for 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine is c1ccc(-c2cc(-c3cccc4c3nc(-c3ccccc3)c3c(N(c5ccccc5)c5ccccc5)cc5ccccc5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine?
The InChIKey is SDJSUCOSBYSFFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-6-19-35(20-7-1)44-34-45(53-51(52-44)37-23-10-3-11-24-37)42-31-18-32-43-47-41-30-17-16-25-38(41)33-46(48(47)49(54-50(42)43)36-21-8-2-9-22-36)55(39-26-12-4-13-27-39)40-28-14-5-15-29-40/h1-34H.
What are the key properties of 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine?
4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine has a molecular weight of 702.86 g/mol, XLogP of 13.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine is sourced from PubChem (CID 171054863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).