9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine

C50H33N5 — CID 171054725

IUPAC9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3ccc3c(-c5ccccc5)nc5c(N(c6ccccc6)c6ccccc6)cccc5c34)n2)cc1
InChIInChI=1S/C50H33N5/c1-6-18-34(19-7-1)46-43-33-32-39-40(28-16-29-41(39)50-53-48(35-20-8-2-9-21-35)52-49(54-50)36-22-10-3-11-23-36)45(43)42-30-17-31-44(47(42)51-46)55(37-24-12-4-13-25-37)38-26-14-5-15-27-38/h1-33H
InChIKeyOVDDQFJAVOULNH-UHFFFAOYSA-N
MW703.85 g/mol
LogP12.86
Rot. Bonds7

About 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine

9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine (PubChem CID 171054725) has the molecular formula C50H33N5 and a molecular weight of 703.85 g/mol. Its IUPAC name is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine.

Molecular Properties

Compound Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
PubChem CID171054725
Molecular FormulaC50H33N5
Molecular Weight703.85 g/mol
Exact Mass703.27
IUPAC Name9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3ccc3c(-c5ccccc5)nc5c(N(c6ccccc6)c6ccccc6)cccc5c34)n2)cc1
InChIInChI=1S/C50H33N5/c1-6-18-34(19-7-1)46-43-33-32-39-40(28-16-29-41(39)50-53-48(35-20-8-2-9-21-35)52-49(54-50)36-22-10-3-11-23-36)45(43)42-30-17-31-44(47(42)51-46)55(37-24-12-4-13-25-37)38-26-14-5-15-27-38/h1-33H
InChIKeyOVDDQFJAVOULNH-UHFFFAOYSA-N
XLogP12.86
TPSA54.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.85
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054752
9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054805
4-(4,6-diphenyl-1,3,5-triazin-2-yl)-6,10-diphenylphenanthridine
CID 146548674
2-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N-diphenylaniline
CID 132993147
4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055149
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine
CID 171055000
4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6,10-diphenylphenanthridine
CID 146548291
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenylbenzo[k]phenanthridine
CID 118332316
4-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-6,10-diphenylphenanthridine
CID 146549107
6-[4-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171054891
4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenylbenzo[k]phenanthridine
CID 148540354

Frequently Asked Questions

What is the IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The IUPAC name of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine (CID 171054725) is 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine.
What is the SMILES notation for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The canonical SMILES for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4c3ccc3c(-c5ccccc5)nc5c(N(c6ccccc6)c6ccccc6)cccc5c34)n2)cc1.
What is the InChIKey of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The InChIKey is OVDDQFJAVOULNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33N5/c1-6-18-34(19-7-1)46-43-33-32-39-40(28-16-29-41(39)50-53-48(35-20-8-2-9-21-35)52-49(54-50)36-22-10-3-11-23-36)45(43)42-30-17-31-44(47(42)51-46)55(37-24-12-4-13-25-37)38-26-14-5-15-27-38/h1-33H.
What are the key properties of 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine has a molecular weight of 703.85 g/mol, XLogP of 12.86, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine is sourced from PubChem (CID 171054725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).