N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine

C59H38N4 — CID 171054886

IUPACN-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
SMILESc1ccc(-c2cc(-c3cccc4ccc5c(-c6ccc(N(c7ccc8ccccc8c7)c7ccc8ccccc8c7)cc6)nc6ccccc6c5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H38N4/c1-3-16-41(17-4-1)54-38-55(62-59(61-54)44-18-5-2-6-19-44)51-24-13-22-42-30-35-52-57(56(42)51)50-23-11-12-25-53(50)60-58(52)43-28-31-47(32-29-43)63(48-33-26-39-14-7-9-20-45(39)36-48)49-34-27-40-15-8-10-21-46(40)37-49/h1-38H
InChIKeyBOXFRBPMKJQNDY-UHFFFAOYSA-N
MW802.98 g/mol
LogP15.78
Rot. Bonds7

About N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine

N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine (PubChem CID 171054886) has the molecular formula C59H38N4 and a molecular weight of 802.98 g/mol. Its IUPAC name is N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine.

Molecular Properties

Compound NameN-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
PubChem CID171054886
Molecular FormulaC59H38N4
Molecular Weight802.98 g/mol
Exact Mass802.31
IUPAC NameN-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
SMILESc1ccc(-c2cc(-c3cccc4ccc5c(-c6ccc(N(c7ccc8ccccc8c7)c7ccc8ccccc8c7)cc6)nc6ccccc6c5c34)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C59H38N4/c1-3-16-41(17-4-1)54-38-55(62-59(61-54)44-18-5-2-6-19-44)51-24-13-22-42-30-35-52-57(56(42)51)50-23-11-12-25-53(50)60-58(52)43-28-31-47(32-29-43)63(48-33-26-39-14-7-9-20-45(39)36-48)49-34-27-40-15-8-10-21-46(40)37-49/h1-38H
InChIKeyBOXFRBPMKJQNDY-UHFFFAOYSA-N
XLogP15.78
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.98
LogP ≤ 515.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[9-(4,6-diphenylpyrimidin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055149
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
10-phenyl-6-[4-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]phenanthridine
CID 146548512
6-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665667
10-phenyl-6-[4-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]phenyl]phenanthridine
CID 146548513
10-[4-[2,6-bis(4-methylphenyl)pyrimidin-4-yl]phenyl]-6-phenylphenanthridine;10-[4-(2,6-dinaphthalen-2-ylpyrimidin-4-yl)phenyl]-6-phenylphenanthridine
CID 161033409
4-[9-(4,6-diphenyl-1,3,5-triazin-2-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171055157
N-[3-[11-(2,6-diphenylpyrimidin-4-yl)naphtho[2,1-b][1]benzofuran-5-yl]phenyl]-N-phenylnaphthalen-2-amine
CID 163478492
6-[4-[3-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]benzo[k]phenanthridine
CID 122665894
6-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-10-phenylphenanthridine
CID 146548430
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 N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine?
The IUPAC name of N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine (CID 171054886) is N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine.
What is the SMILES notation for N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine?
The canonical SMILES for N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine is c1ccc(-c2cc(-c3cccc4ccc5c(-c6ccc(N(c7ccc8ccccc8c7)c7ccc8ccccc8c7)cc6)nc6ccccc6c5c34)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine?
The InChIKey is BOXFRBPMKJQNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H38N4/c1-3-16-41(17-4-1)54-38-55(62-59(61-54)44-18-5-2-6-19-44)51-24-13-22-42-30-35-52-57(56(42)51)50-23-11-12-25-53(50)60-58(52)43-28-31-47(32-29-43)63(48-33-26-39-14-7-9-20-45(39)36-48)49-34-27-40-15-8-10-21-46(40)37-49/h1-38H.
What are the key properties of N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine?
N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine has a molecular weight of 802.98 g/mol, XLogP of 15.78, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[12-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine is sourced from PubChem (CID 171054886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).