8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine

C51H34N4 — CID 171054752

IUPAC8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(-c5ccccc5)nc5c(N(c6ccccc6)c6ccccc6)cccc5c4c4ccccc34)n2)cc1
InChIInChI=1S/C51H34N4/c1-6-19-35(20-7-1)45-34-46(36-21-8-2-9-22-36)53-51(52-45)43-33-44-48(41-30-17-16-29-40(41)43)42-31-18-32-47(50(42)54-49(44)37-23-10-3-11-24-37)55(38-25-12-4-13-26-38)39-27-14-5-15-28-39/h1-34H
InChIKeyFCVNOHKBUPWTJH-UHFFFAOYSA-N
MW702.86 g/mol
LogP13.47
Rot. Bonds7

About 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine

8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine (PubChem CID 171054752) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine.

Molecular Properties

Compound Name8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
PubChem CID171054752
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(-c5ccccc5)nc5c(N(c6ccccc6)c6ccccc6)cccc5c4c4ccccc34)n2)cc1
InChIInChI=1S/C51H34N4/c1-6-19-35(20-7-1)45-34-46(36-21-8-2-9-22-36)53-51(52-45)43-33-44-48(41-30-17-16-29-40(41)43)42-31-18-32-47(50(42)54-49(44)37-23-10-3-11-24-37)55(38-25-12-4-13-26-38)39-27-14-5-15-28-39/h1-34H
InChIKeyFCVNOHKBUPWTJH-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

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054725
4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055002
4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055149
4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054863
4-(4,6-diphenyl-2-pyridinyl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054826
9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054805
N,N-diphenyl-5-(4-phenylquinazolin-2-yl)naphtho[1,2-b][1]benzofuran-10-amine
CID 167626223
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine
CID 171055000
N-[4-[4-(4-naphthalen-1-yl-6-phenylpyrimidin-2-yl)phenyl]phenyl]-N-[4-(4-phenylphenyl)phenyl]naphthalen-1-amine
CID 58028696
12-(4,6-diphenylpyrimidin-2-yl)-N-phenyl-N-(4-phenylphenyl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9(17),10,12,14-octaen-3-amine
CID 170183244
6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171054643
N,N-diphenyl-4-[8-[4-(4-phenylphenyl)quinolin-2-yl]benzo[k]phenanthridin-6-yl]aniline
CID 171055301

Frequently Asked Questions

What is the IUPAC name of 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The IUPAC name of 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine (CID 171054752) is 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine.
What is the SMILES notation for 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The canonical SMILES for 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc4c(-c5ccccc5)nc5c(N(c6ccccc6)c6ccccc6)cccc5c4c4ccccc34)n2)cc1.
What is the InChIKey of 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The InChIKey is FCVNOHKBUPWTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-6-19-35(20-7-1)45-34-46(36-21-8-2-9-22-36)53-51(52-45)43-33-44-48(41-30-17-16-29-40(41)43)42-31-18-32-47(50(42)54-49(44)37-23-10-3-11-24-37)55(38-25-12-4-13-26-38)39-27-14-5-15-28-39/h1-34H.
What are the key properties of 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-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 8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine is sourced from PubChem (CID 171054752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).