4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline

C51H34N4 — CID 171055149

IUPAC4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3ccc3c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)nc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-16-35(17-6-1)47-34-48(36-18-7-2-8-19-36)54-51(53-47)43-26-15-25-42-41(43)32-33-45-49(42)44-24-13-14-27-46(44)52-50(45)37-28-30-40(31-29-37)55(38-20-9-3-10-21-38)39-22-11-4-12-23-39/h1-34H
InChIKeyWOCCYMSUGXLFJG-UHFFFAOYSA-N
MW702.86 g/mol
LogP13.47
Rot. Bonds7

About 4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline

4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline (PubChem CID 171055149) has the molecular formula C51H34N4 and a molecular weight of 702.86 g/mol. Its IUPAC name is 4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline.

Molecular Properties

Compound Name4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
PubChem CID171055149
Molecular FormulaC51H34N4
Molecular Weight702.86 g/mol
Exact Mass702.28
IUPAC Name4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3ccc3c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)nc5ccccc5c34)n2)cc1
InChIInChI=1S/C51H34N4/c1-5-16-35(17-6-1)47-34-48(36-18-7-2-8-19-36)54-51(53-47)43-26-15-25-42-41(43)32-33-45-49(42)44-24-13-14-27-46(44)52-50(45)37-28-30-40(31-29-37)55(38-20-9-3-10-21-38)39-22-11-4-12-23-39/h1-34H
InChIKeyWOCCYMSUGXLFJG-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-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055157
4-[8-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055002
N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 171054886
4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171054837
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
N,N-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-11-amine
CID 171055196
14-phenyl-5-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009938
5-[4,6-bis(4-phenylphenyl)pyrimidin-2-yl]-14-phenyl-3-oxa-15-azapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,7,11,14,16,18,20-decaene
CID 166009954
N,N-diphenyl-4-[8-[4-(4-phenylphenyl)quinolin-2-yl]benzo[k]phenanthridin-6-yl]aniline
CID 171055301
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332316
8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054752
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667

Frequently Asked Questions

What is the IUPAC name of 4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The IUPAC name of 4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline (CID 171055149) is 4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline.
What is the SMILES notation for 4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The canonical SMILES for 4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc4c3ccc3c(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)nc5ccccc5c34)n2)cc1.
What is the InChIKey of 4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
The InChIKey is WOCCYMSUGXLFJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H34N4/c1-5-16-35(17-6-1)47-34-48(36-18-7-2-8-19-36)54-51(53-47)43-26-15-25-42-41(43)32-33-45-49(42)44-24-13-14-27-46(44)52-50(45)37-28-30-40(31-29-37)55(38-20-9-3-10-21-38)39-22-11-4-12-23-39/h1-34H.
What are the key properties of 4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline?
4-[9-(4,6-diphenylpyrimidin-2-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-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline is sourced from PubChem (CID 171055149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).