6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine

C47H30N4 — CID 171054643

IUPAC6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2nc(-c2cccc(-c4ccnc5c4ccc4cccnc45)c2)c2ccc4ccccc4c23)cc1
InChIInChI=1S/C47H30N4/c1-3-16-35(17-4-1)51(36-18-5-2-6-19-36)42-22-10-21-40-43-38-20-8-7-12-31(38)23-26-41(43)44(50-46(40)42)34-14-9-13-33(30-34)37-27-29-49-47-39(37)25-24-32-15-11-28-48-45(32)47/h1-30H
InChIKeyFLLOYUBTXMJBFQ-UHFFFAOYSA-N
MW650.79 g/mol
LogP12.44
Rot. Bonds5

About 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine

6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine (PubChem CID 171054643) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine.

Molecular Properties

Compound Name6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
PubChem CID171054643
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(N(c2ccccc2)c2cccc3c2nc(-c2cccc(-c4ccnc5c4ccc4cccnc45)c2)c2ccc4ccccc4c23)cc1
InChIInChI=1S/C47H30N4/c1-3-16-35(17-4-1)51(36-18-5-2-6-19-36)42-22-10-21-40-43-38-20-8-7-12-31(38)23-26-41(43)44(50-46(40)42)34-14-9-13-33(30-34)37-27-29-49-47-39(37)25-24-32-15-11-28-48-45(32)47/h1-30H
InChIKeyFLLOYUBTXMJBFQ-UHFFFAOYSA-N
XLogP12.44
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.79
LogP ≤ 512.44
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

6-[4-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171054891
9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054805
6-[2-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine
CID 171055123
7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054754
6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine
CID 146408560
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine
CID 171055000
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 135199013
21-[3-[5-(1,10-phenanthrolin-4-yl)pyrimidin-2-yl]phenyl]-22-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 146408591
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054725
6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine
CID 171055269
4-[3-[4-naphthalen-2-yl-6-[3-(1,10-phenanthrolin-4-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,10-phenanthroline
CID 137484515

Frequently Asked Questions

What is the IUPAC name of 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine?
The IUPAC name of 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine (CID 171054643) is 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine.
What is the SMILES notation for 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine?
The canonical SMILES for 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine is c1ccc(N(c2ccccc2)c2cccc3c2nc(-c2cccc(-c4ccnc5c4ccc4cccnc45)c2)c2ccc4ccccc4c23)cc1.
What is the InChIKey of 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine?
The InChIKey is FLLOYUBTXMJBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-3-16-35(17-4-1)51(36-18-5-2-6-19-36)42-22-10-21-40-43-38-20-8-7-12-31(38)23-26-41(43)44(50-46(40)42)34-14-9-13-33(30-34)37-27-29-49-47-39(37)25-24-32-15-11-28-48-45(32)47/h1-30H.
What are the key properties of 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine?
6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine has a molecular weight of 650.79 g/mol, XLogP of 12.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine is sourced from PubChem (CID 171054643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).