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

C51H34N4 — CID 171055008

IUPAC6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4c(N(c4ccccc4)c4ccccc4)cc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-17-35(18-6-1)45-34-46(36-19-7-2-8-20-36)54-51(53-45)38-31-29-37(30-32-38)50-49-47(55(40-22-9-3-10-23-40)41-24-11-4-12-25-41)33-39-21-13-14-26-42(39)48(49)43-27-15-16-28-44(43)52-50/h1-34H
InChIKeyQSXUJISIDLRKTA-UHFFFAOYSA-N
MW702.86 g/mol
LogP13.47
Rot. Bonds7

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

6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine (PubChem CID 171055008) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine.

Molecular Properties

Compound Name6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine
PubChem CID171055008
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4c(N(c4ccccc4)c4ccccc4)cc4ccccc45)cc3)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-17-35(18-6-1)45-34-46(36-19-7-2-8-20-36)54-51(53-45)38-31-29-37(30-32-38)50-49-47(55(40-22-9-3-10-23-40)41-24-11-4-12-25-41)33-39-21-13-14-26-42(39)48(49)43-27-15-16-28-44(43)52-50/h1-34H
InChIKeyQSXUJISIDLRKTA-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-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054863
2-(2,6-diphenyl-4-pyridinyl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054873
22-[4-[4-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474980
22-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 121474995
4-(4,6-diphenyl-2-pyridinyl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054826
4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055002
4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171054837
N,N,6-triphenyl-3-(1-phenylbenzimidazol-2-yl)benzo[k]phenanthridin-7-amine
CID 171054723
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline
CID 164810903
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

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine?
The IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine (CID 171055008) is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine.
What is the SMILES notation for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine?
The canonical SMILES for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4nc5ccccc5c5c4c(N(c4ccccc4)c4ccccc4)cc4ccccc45)cc3)n2)cc1.
What is the InChIKey of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine?
The InChIKey is QSXUJISIDLRKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-5-17-35(18-6-1)45-34-46(36-19-7-2-8-20-36)54-51(53-45)38-31-29-37(30-32-38)50-49-47(55(40-22-9-3-10-23-40)41-24-11-4-12-25-41)33-39-21-13-14-26-42(39)48(49)43-27-15-16-28-44(43)52-50/h1-34H.
What are the key properties of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine?
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[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 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-7-amine is sourced from PubChem (CID 171055008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).