4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline

C51H34N4 — CID 171055002

IUPAC4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3cc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)nc5ccccc5c4c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-17-35(18-6-1)47-34-48(54-51(53-47)37-19-7-2-8-20-37)44-33-45-49(42-26-14-13-25-41(42)44)43-27-15-16-28-46(43)52-50(45)36-29-31-40(32-30-36)55(38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-34H
InChIKeyDPEZCYOALVFJJD-UHFFFAOYSA-N
MW702.86 g/mol
LogP13.47
Rot. Bonds7

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

4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline (PubChem CID 171055002) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
PubChem CID171055002
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3cc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)nc5ccccc5c4c4ccccc34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-17-35(18-6-1)47-34-48(54-51(53-47)37-19-7-2-8-20-37)44-33-45-49(42-26-14-13-25-41(42)44)43-27-15-16-28-46(43)52-50(45)36-29-31-40(32-30-36)55(38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-34H
InChIKeyDPEZCYOALVFJJD-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

N,N-diphenyl-4-[8-[4-(4-phenylphenyl)quinolin-2-yl]benzo[k]phenanthridin-6-yl]aniline
CID 171055301
4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055149
8-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-6-(4-fluorophenyl)benzo[k]phenanthridine
CID 138605693
8-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332224
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055157
4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171054837
N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 171054886
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine
CID 171055008
4-N-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-4-N-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)-N-[4-(N-phenylanilino)phenyl]anilino]phenyl]phenyl]-1-N,1-N-diphenylbenzene-1,4-diamine
CID 58028604
N,N-diphenyl-4-[4-[4-[2-phenyl-6-[4-[4-[4-(N-phenylanilino)phenyl]phenyl]phenyl]pyrimidin-4-yl]phenyl]phenyl]aniline
CID 59779628
N-[4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]-N-phenyl-4-(4-phenylphenyl)aniline
CID 58028686
6-[4-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine;6-[4-[4,6-di(phenanthren-9-yl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine;6-[4-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]benzo[k]phenanthridine
CID 158632556

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline (CID 171055002) is 4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3cc4c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)nc5ccccc5c4c4ccccc34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The InChIKey is DPEZCYOALVFJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-5-17-35(18-6-1)47-34-48(54-51(53-47)37-19-7-2-8-20-37)44-33-45-49(42-26-14-13-25-41(42)44)43-27-15-16-28-46(43)52-50(45)36-29-31-40(32-30-36)55(38-21-9-3-10-22-38)39-23-11-4-12-24-39/h1-34H.
What are the key properties of 4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline 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-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline is sourced from PubChem (CID 171055002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).