9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine

C47H30N4 — CID 171054805

IUPAC9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4ccccc4)cccc3c3c2ccc2c(-c4ccnc5c4ccc4cccnc45)cccc23)cc1
InChIInChI=1S/C47H30N4/c1-4-13-31(14-5-1)44-41-27-26-36-35(37-28-30-49-47-39(37)25-24-32-15-12-29-48-45(32)47)20-10-21-38(36)43(41)40-22-11-23-42(46(40)50-44)51(33-16-6-2-7-17-33)34-18-8-3-9-19-34/h1-30H
InChIKeyKBCXJDKTQBCSJJ-UHFFFAOYSA-N
MW650.79 g/mol
LogP12.44
Rot. Bonds5

About 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine

9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine (PubChem CID 171054805) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine.

Molecular Properties

Compound Name9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
PubChem CID171054805
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4ccccc4)cccc3c3c2ccc2c(-c4ccnc5c4ccc4cccnc45)cccc23)cc1
InChIInChI=1S/C47H30N4/c1-4-13-31(14-5-1)44-41-27-26-36-35(37-28-30-49-47-39(37)25-24-32-15-12-29-48-45(32)47)20-10-21-38(36)43(41)40-22-11-23-42(46(40)50-44)51(33-16-6-2-7-17-33)34-18-8-3-9-19-34/h1-30H
InChIKeyKBCXJDKTQBCSJJ-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
6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171054643
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054725
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
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine
CID 171055000
8-(4,6-diphenylpyrimidin-2-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054752
N-(3-benzo[h]quinolin-10-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 118003274
22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-yl]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 146231307
N,N-diphenyl-4-quinolin-8-ylaniline
CID 122210729
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
6-(2-diphenylphosphorylphenyl)-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171055011

Frequently Asked Questions

What is the IUPAC name of 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The IUPAC name of 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine (CID 171054805) is 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine.
What is the SMILES notation for 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The canonical SMILES for 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine is c1ccc(-c2nc3c(N(c4ccccc4)c4ccccc4)cccc3c3c2ccc2c(-c4ccnc5c4ccc4cccnc45)cccc23)cc1.
What is the InChIKey of 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The InChIKey is KBCXJDKTQBCSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-4-13-31(14-5-1)44-41-27-26-36-35(37-28-30-49-47-39(37)25-24-32-15-12-29-48-45(32)47)20-10-21-38(36)43(41)40-22-11-23-42(46(40)50-44)51(33-16-6-2-7-17-33)34-18-8-3-9-19-34/h1-30H.
What are the key properties of 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[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 9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine is sourced from PubChem (CID 171054805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).