7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine

C47H30N4 — CID 171054754

IUPAC7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4ccccc4)cccc3c3c2c(-c2cncc4c2ccc2cccnc24)cc2ccccc23)cc1
InChIInChI=1S/C47H30N4/c1-4-14-31(15-5-1)46-44-39(40-29-48-30-41-37(40)26-25-32-17-13-27-49-45(32)41)28-33-16-10-11-22-36(33)43(44)38-23-12-24-42(47(38)50-46)51(34-18-6-2-7-19-34)35-20-8-3-9-21-35/h1-30H
InChIKeyHWJRRWWXYOPBCV-UHFFFAOYSA-N
MW650.79 g/mol
LogP12.44
Rot. Bonds5

About 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine

7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine (PubChem CID 171054754) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine.

Molecular Properties

Compound Name7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
PubChem CID171054754
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
SMILESc1ccc(-c2nc3c(N(c4ccccc4)c4ccccc4)cccc3c3c2c(-c2cncc4c2ccc2cccnc24)cc2ccccc23)cc1
InChIInChI=1S/C47H30N4/c1-4-14-31(15-5-1)46-44-39(40-29-48-30-41-37(40)26-25-32-17-13-27-49-45(32)41)28-33-16-10-11-22-36(33)43(44)38-23-12-24-42(47(38)50-46)51(34-18-6-2-7-19-34)35-20-8-3-9-21-35/h1-30H
InChIKeyHWJRRWWXYOPBCV-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-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171054643
9-(1,10-phenanthrolin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine
CID 171054805
6-[4-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171054891
N-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)phenyl]-4-[7,12-diphenyl-4-[3-(N-quinolin-8-ylanilino)phenyl]benzo[k]fluoranthen-9-yl]-N-phenylisoquinolin-8-amine
CID 134387015
4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline
CID 171055228
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-4-amine
CID 171055000
4-(2,6-diphenylpyrimidin-4-yl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054863
N-(3-benzo[h]quinolin-10-ylphenyl)-2-phenyl-N-(4-phenylphenyl)aniline
CID 118003274
4-(4,6-diphenyl-2-pyridinyl)-N,N,6-triphenylbenzo[k]phenanthridin-7-amine
CID 171054826
N-(3-phenylphenyl)-N-(4-phenylphenyl)benzo[h]quinolin-10-amine
CID 118003349
N-[4-(3,6-dinaphthalen-1-ylcarbazol-9-yl)phenyl]-N-[4-(3-phenylquinoxalin-2-yl)phenyl]quinolin-8-amine
CID 59501091
2-N,7-N-dinaphthalen-1-yl-2-N-[4-[4-[naphthalen-1-yl-[7-(N-naphthalen-1-ylanilino)phenanthren-2-yl]amino]phenyl]phenyl]-7-N-phenylphenanthrene-2,7-diamine
CID 58807472

Frequently Asked Questions

What is the IUPAC name of 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The IUPAC name of 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine (CID 171054754) is 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine.
What is the SMILES notation for 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The canonical SMILES for 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine is c1ccc(-c2nc3c(N(c4ccccc4)c4ccccc4)cccc3c3c2c(-c2cncc4c2ccc2cccnc24)cc2ccccc23)cc1.
What is the InChIKey of 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
The InChIKey is HWJRRWWXYOPBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-4-14-31(15-5-1)46-44-39(40-29-48-30-41-37(40)26-25-32-17-13-27-49-45(32)41)28-33-16-10-11-22-36(33)43(44)38-23-12-24-42(47(38)50-46)51(34-18-6-2-7-19-34)35-20-8-3-9-21-35/h1-30H.
What are the key properties of 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine?
7-(1,9-phenanthrolin-7-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 7-(1,9-phenanthrolin-7-yl)-N,N,6-triphenylbenzo[k]phenanthridin-4-amine is sourced from PubChem (CID 171054754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).