N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline

C57H36N4O — CID 171463423

IUPACN-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
SMILESc1ccc(-c2nc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6c5oc5ncccc56)cc4)cc3)cc3cccnc23)cc1
InChIInChI=1S/C57H36N4O/c1-2-10-41(11-3-1)55-54-44(12-7-33-58-54)36-53(60-55)40-23-30-47(31-24-40)61(46-28-21-39(22-29-46)50-14-6-15-51-52-16-8-34-59-57(52)62-56(50)51)45-26-19-37(20-27-45)42-25-32-49-43(35-42)18-17-38-9-4-5-13-48(38)49/h1-36H
InChIKeyWQCMHKMJBDGENK-UHFFFAOYSA-N
MW792.94 g/mol
LogP15.37
Rot. Bonds7

About N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline

N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline (PubChem CID 171463423) has the molecular formula C57H36N4O and a molecular weight of 792.94 g/mol. Its IUPAC name is N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline.

Molecular Properties

Compound NameN-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
PubChem CID171463423
Molecular FormulaC57H36N4O
Molecular Weight792.94 g/mol
Exact Mass792.29
IUPAC NameN-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
SMILESc1ccc(-c2nc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6c5oc5ncccc56)cc4)cc3)cc3cccnc23)cc1
InChIInChI=1S/C57H36N4O/c1-2-10-41(11-3-1)55-54-44(12-7-33-58-54)36-53(60-55)40-23-30-47(31-24-40)61(46-28-21-39(22-29-46)50-14-6-15-51-52-16-8-34-59-57(52)62-56(50)51)45-26-19-37(20-27-45)42-25-32-49-43(35-42)18-17-38-9-4-5-13-48(38)49/h1-36H
InChIKeyWQCMHKMJBDGENK-UHFFFAOYSA-N
XLogP15.37
TPSA55.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.94
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-naphthalen-2-ylphenyl)-7-phenyl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]phenanthren-2-amine
CID 171463410
N-(4-isoquinolin-3-ylphenyl)-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463405
N-[4-([1]benzofuro[2,3-b]pyridin-2-yl)phenyl]-4-naphthalen-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463386
N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 168738216
4-([1]benzofuro[2,3-b]pyridin-8-yl)-N,N-bis(4-cinnolin-3-ylphenyl)aniline
CID 168765748
N-phenanthren-3-yl-N-[4-(6-phenyldibenzofuran-4-yl)phenyl]phenanthren-2-amine
CID 168810031
N-[4-(6-phenyldibenzofuran-2-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 137392444
N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-2-ylphenyl)-3-phenylaniline
CID 137392933
N-[4-(1,3-benzoxazol-2-yl)phenyl]-4-naphthalen-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline
CID 171463408
N-(4-isoquinolin-7-ylphenyl)-4-phenanthren-2-yl-N-[4-(4-phenyl-1,5-naphthyridin-2-yl)phenyl]aniline
CID 171463466
N-phenyl-3-(6-phenyldibenzofuran-4-yl)-N-(4-quinolin-8-ylphenyl)aniline
CID 139496205
N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine;N-[4-[8-(3-phenylphenyl)dibenzofuran-2-yl]phenyl]-N-[4-(4-phenylphenyl)phenyl]phenanthren-2-amine
CID 158862131

Frequently Asked Questions

What is the IUPAC name of N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline?
The IUPAC name of N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline (CID 171463423) is N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline.
What is the SMILES notation for N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline?
The canonical SMILES for N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline is c1ccc(-c2nc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4ccc(-c5cccc6c5oc5ncccc56)cc4)cc3)cc3cccnc23)cc1.
What is the InChIKey of N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline?
The InChIKey is WQCMHKMJBDGENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H36N4O/c1-2-10-41(11-3-1)55-54-44(12-7-33-58-54)36-53(60-55)40-23-30-47(31-24-40)61(46-28-21-39(22-29-46)50-14-6-15-51-52-16-8-34-59-57(52)62-56(50)51)45-26-19-37(20-27-45)42-25-32-49-43(35-42)18-17-38-9-4-5-13-48(38)49/h1-36H.
What are the key properties of N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline?
N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline has a molecular weight of 792.94 g/mol, XLogP of 15.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-([1]benzofuro[2,3-b]pyridin-8-yl)phenyl]-4-phenanthren-2-yl-N-[4-(8-phenyl-1,7-naphthyridin-6-yl)phenyl]aniline is sourced from PubChem (CID 171463423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).