3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline

C52H35N3 — CID 139445967

IUPAC3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5ccc6c(-c7ccccc7)c7ccccc7nc6c5n4)c3)cc2)cc1
InChIInChI=1S/C52H35N3/c1-4-13-36(14-5-1)38-23-29-43(30-24-38)55(44-31-25-39(26-32-44)37-15-6-2-7-16-37)45-20-12-19-42(35-45)48-34-28-41-27-33-47-50(40-17-8-3-9-18-40)46-21-10-11-22-49(46)54-52(47)51(41)53-48/h1-35H
InChIKeyGIQOUMUHCUXUEF-UHFFFAOYSA-N
MW701.87 g/mol
LogP14.07
Rot. Bonds7

About 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline

3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline (PubChem CID 139445967) has the molecular formula C52H35N3 and a molecular weight of 701.87 g/mol. Its IUPAC name is 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline.

Molecular Properties

Compound Name3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline
PubChem CID139445967
Molecular FormulaC52H35N3
Molecular Weight701.87 g/mol
Exact Mass701.28
IUPAC Name3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5ccc6c(-c7ccccc7)c7ccccc7nc6c5n4)c3)cc2)cc1
InChIInChI=1S/C52H35N3/c1-4-13-36(14-5-1)38-23-29-43(30-24-38)55(44-31-25-39(26-32-44)37-15-6-2-7-16-37)45-20-12-19-42(35-45)48-34-28-41-27-33-47-50(40-17-8-3-9-18-40)46-21-10-11-22-49(46)54-52(47)51(41)53-48/h1-35H
InChIKeyGIQOUMUHCUXUEF-UHFFFAOYSA-N
XLogP14.07
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.87
LogP ≤ 514.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine
CID 139445878
7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline
CID 139445989
2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 139446000
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445819
7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 134559520
N,N-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-11-amine
CID 171055196
7-phenyl-2-[6-(6-pyridin-2-yl-2-pyridinyl)quinolin-2-yl]benzo[b][1,10]phenanthroline
CID 134559802
2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445963
7-[4-(4,6-dinaphthalen-2-yl-2-pyridinyl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline
CID 139445803
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
CID 59221815
7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline
CID 139445650
7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline
CID 134559323

Frequently Asked Questions

What is the IUPAC name of 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline?
The IUPAC name of 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline (CID 139445967) is 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline.
What is the SMILES notation for 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline?
The canonical SMILES for 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3cccc(-c4ccc5ccc6c(-c7ccccc7)c7ccccc7nc6c5n4)c3)cc2)cc1.
What is the InChIKey of 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline?
The InChIKey is GIQOUMUHCUXUEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3/c1-4-13-36(14-5-1)38-23-29-43(30-24-38)55(44-31-25-39(26-32-44)37-15-6-2-7-16-37)45-20-12-19-42(35-45)48-34-28-41-27-33-47-50(40-17-8-3-9-18-40)46-21-10-11-22-49(46)54-52(47)51(41)53-48/h1-35H.
What are the key properties of 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline?
3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline has a molecular weight of 701.87 g/mol, XLogP of 14.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline is sourced from PubChem (CID 139445967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).