7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine

C46H31N3 — CID 139445878

IUPAC7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5c(-c6ccccc6)c6ccccc6nc5c4n3)cc2)cc1
InChIInChI=1S/C46H31N3/c1-4-12-32(13-5-1)34-20-26-38(27-21-34)49(39-28-22-35(23-29-39)33-14-6-2-7-15-33)43-31-25-37-24-30-41-44(36-16-8-3-9-17-36)40-18-10-11-19-42(40)47-46(41)45(37)48-43/h1-31H
InChIKeyNWGYVWBYZAZJIB-UHFFFAOYSA-N
MW625.78 g/mol
LogP12.41
Rot. Bonds6

About 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine

7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine (PubChem CID 139445878) has the molecular formula C46H31N3 and a molecular weight of 625.78 g/mol. Its IUPAC name is 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine.

Molecular Properties

Compound Name7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine
PubChem CID139445878
Molecular FormulaC46H31N3
Molecular Weight625.78 g/mol
Exact Mass625.25
IUPAC Name7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine
SMILESc1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5c(-c6ccccc6)c6ccccc6nc5c4n3)cc2)cc1
InChIInChI=1S/C46H31N3/c1-4-12-32(13-5-1)34-20-26-38(27-21-34)49(39-28-22-35(23-29-39)33-14-6-2-7-15-33)43-31-25-37-24-30-41-44(36-16-8-3-9-17-36)40-18-10-11-19-42(40)47-46(41)45(37)48-43/h1-31H
InChIKeyNWGYVWBYZAZJIB-UHFFFAOYSA-N
XLogP12.41
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.78
LogP ≤ 512.41
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

3-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)-N,N-bis(4-phenylphenyl)aniline
CID 139445967
2-bromo-7-phenylbenzo[b][1,10]phenanthroline
CID 134559754
7-phenyl-2-[2-(7-phenylbenzo[b][1,10]phenanthrolin-2-yl)quinolin-7-yl]benzo[b][1,10]phenanthroline
CID 139445989
N-(4-benzo[b][1,10]phenanthrolin-7-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline;7-(6-triphenylen-2-ylanthracen-2-yl)benzo[b][1,10]phenanthroline;7-(3-triphenylen-2-ylphenyl)benzo[b][1,10]phenanthroline
CID 159098658
2-phenyl-7-[6-(9-phenyl-1,10-phenanthrolin-2-yl)naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 139446000
7-phenyl-2-[10-(4-quinolin-2-ylphenyl)anthracen-9-yl]benzo[b][1,10]phenanthroline
CID 134559323
7-phenyl-2-[6-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]naphthalen-2-yl]benzo[b][1,10]phenanthroline
CID 134559520
2-[10-(4,6-diphenyl-1,3,5-triazin-2-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139446127
7-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[b][1,10]phenanthroline
CID 134559451
7-phenyl-2-[4-[4-(4-phenylphenyl)quinazolin-2-yl]naphthalen-1-yl]benzo[b][1,10]phenanthroline
CID 139445853
7-[4-(3,6-diphenylphenanthren-1-yl)phenyl]-2-phenylbenzo[b][1,10]phenanthroline
CID 139445650
2-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445819

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine?
The IUPAC name of 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine (CID 139445878) is 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine.
What is the SMILES notation for 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine?
The canonical SMILES for 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine is c1ccc(-c2ccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5c(-c6ccccc6)c6ccccc6nc5c4n3)cc2)cc1.
What is the InChIKey of 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine?
The InChIKey is NWGYVWBYZAZJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H31N3/c1-4-12-32(13-5-1)34-20-26-38(27-21-34)49(39-28-22-35(23-29-39)33-14-6-2-7-15-33)43-31-25-37-24-30-41-44(36-16-8-3-9-17-36)40-18-10-11-19-42(40)47-46(41)45(37)48-43/h1-31H.
What are the key properties of 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine?
7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine has a molecular weight of 625.78 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-phenyl-N,N-bis(4-phenylphenyl)benzo[b][1,10]phenanthrolin-2-amine is sourced from PubChem (CID 139445878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).