6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine

C47H30N4 — CID 171055269

IUPAC6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)nc(-c2ccc(-c4nccc5c4ccc4cccnc45)cc2)c2ccc4ccccc4c23)cc1
InChIInChI=1S/C47H30N4/c1-3-12-35(13-4-1)51(36-14-5-2-6-15-36)37-23-26-41-43(30-37)50-47(42-25-21-31-10-7-8-16-38(31)44(41)42)34-19-17-33(18-20-34)46-39-24-22-32-11-9-28-48-45(32)40(39)27-29-49-46/h1-30H
InChIKeyVJKIFCBVINWTGX-UHFFFAOYSA-N
MW650.79 g/mol
LogP12.44
Rot. Bonds5

About 6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine

6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine (PubChem CID 171055269) has the molecular formula C47H30N4 and a molecular weight of 650.79 g/mol. Its IUPAC name is 6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine.

Molecular Properties

Compound Name6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine
PubChem CID171055269
Molecular FormulaC47H30N4
Molecular Weight650.79 g/mol
Exact Mass650.25
IUPAC Name6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine
SMILESc1ccc(N(c2ccccc2)c2ccc3c(c2)nc(-c2ccc(-c4nccc5c4ccc4cccnc45)cc2)c2ccc4ccccc4c23)cc1
InChIInChI=1S/C47H30N4/c1-3-12-35(13-4-1)51(36-14-5-2-6-15-36)37-23-26-41-43(30-37)50-47(42-25-21-31-10-7-8-16-38(31)44(41)42)34-19-17-33(18-20-34)46-39-24-22-32-11-9-28-48-45(32)40(39)27-29-49-46/h1-30H
InChIKeyVJKIFCBVINWTGX-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-[2-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine
CID 171055123
6-[4-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171054891
N,N-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-11-amine
CID 171055196
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122471965
N,N-diphenyl-6-[2-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-3-amine
CID 171055047
6-[3-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171054643
4-[4-[7-(1,10-phenanthrolin-2-yl)benzo[k]phenanthridin-6-yl]phenyl]-N,N-diphenylaniline
CID 171055228
6-[4-[6-(1,10-phenanthrolin-5-yl)naphthalen-2-yl]phenyl]benzo[k]phenanthridine
CID 146231062
10-(10-bromoanthracen-9-yl)-7-phenylbenzo[k][1,8]phenanthroline
CID 122472009
4-[2-(4,6-diphenyl-2-pyridinyl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171054917
11-diphenylphosphoryl-N,N,6-triphenylbenzo[k]phenanthridin-3-amine
CID 171054642
4-[2-(2,6-diphenylpyrimidin-4-yl)benzo[k]phenanthridin-6-yl]-N,N-diphenylaniline
CID 171054837

Frequently Asked Questions

What is the IUPAC name of 6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine?
The IUPAC name of 6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine (CID 171055269) is 6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine.
What is the SMILES notation for 6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine?
The canonical SMILES for 6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine is c1ccc(N(c2ccccc2)c2ccc3c(c2)nc(-c2ccc(-c4nccc5c4ccc4cccnc45)cc2)c2ccc4ccccc4c23)cc1.
What is the InChIKey of 6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine?
The InChIKey is VJKIFCBVINWTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H30N4/c1-3-12-35(13-4-1)51(36-14-5-2-6-15-36)37-23-26-41-43(30-37)50-47(42-25-21-31-10-7-8-16-38(31)44(41)42)34-19-17-33(18-20-34)46-39-24-22-32-11-9-28-48-45(32)40(39)27-29-49-46/h1-30H.
What are the key properties of 6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine?
6-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-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-[4-(1,8-phenanthrolin-7-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-3-amine is sourced from PubChem (CID 171055269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).