3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline

C49H29N3O — CID 171459800

IUPAC3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3cc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)cc4-c4cccc5oc6c7ccccc7ccc6c45)ccc3n2)cc1
InChIInChI=1S/C49H29N3O/c1-2-9-31(10-3-1)43-24-20-35-26-34(19-23-44(35)52-43)38-21-18-33(37-27-36-16-15-32-11-7-25-50-47(32)48(36)51-29-37)28-42(38)40-13-6-14-45-46(40)41-22-17-30-8-4-5-12-39(30)49(41)53-45/h1-29H
InChIKeyHRNYWMRWUCKVIE-UHFFFAOYSA-N
MW675.79 g/mol
LogP13.05
Rot. Bonds4

About 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline

3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline (PubChem CID 171459800) has the molecular formula C49H29N3O and a molecular weight of 675.79 g/mol. Its IUPAC name is 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline
PubChem CID171459800
Molecular FormulaC49H29N3O
Molecular Weight675.79 g/mol
Exact Mass675.23
IUPAC Name3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc3cc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)cc4-c4cccc5oc6c7ccccc7ccc6c45)ccc3n2)cc1
InChIInChI=1S/C49H29N3O/c1-2-9-31(10-3-1)43-24-20-35-26-34(19-23-44(35)52-43)38-21-18-33(37-27-36-16-15-32-11-7-25-50-47(32)48(36)51-29-37)28-42(38)40-13-6-14-45-46(40)41-22-17-30-8-4-5-12-39(30)49(41)53-45/h1-29H
InChIKeyHRNYWMRWUCKVIE-UHFFFAOYSA-N
XLogP13.05
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.79
LogP ≤ 513.05
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

2-[6-[7-[8-(1,10-phenanthrolin-2-yl)dibenzofuran-1-yl]quinolin-3-yl]-9-quinolin-7-yldibenzofuran-2-yl]-9-phenyl-1,10-phenanthroline
CID 149309366
3-[3-(3-cinnolin-3-yl-5-dibenzofuran-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459837
3-[4-(3-dibenzofuran-4-yl-5-quinolin-3-ylphenyl)phenyl]-1,10-phenanthroline
CID 171459799
3-[5-(1,10-phenanthrolin-2-yl)naphthalen-1-yl]-[1]benzofuro[2,3-f]quinoline
CID 138739098
5-[4-[7-(2-phenylquinolin-6-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 155023236
2-[4-[6-(2-quinolin-3-ylquinolin-6-yl)quinolin-2-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 129208813
N-[4-(3,4-diphenylphenyl)phenyl]-2-naphtho[1,2-b][1]benzofuran-7-yl-N-(4-phenanthren-2-ylphenyl)aniline
CID 167331127
3-[3,8-bis(3-quinolin-6-ylphenyl)phenanthren-1-yl]-8-[3-[1-(3-quinolin-8-ylphenyl)phenanthren-3-yl]phenyl]quinoline
CID 137458731
N-[4-(3,4-diphenylphenyl)phenyl]-N-(4-naphthalen-2-ylphenyl)-2-naphtho[1,2-b][1]benzofuran-7-ylaniline
CID 166938678
2-[3-(5-naphthalen-1-ylnaphtho[1,2-b][1]benzofuran-7-yl)phenyl]-9-phenyl-1,10-phenanthroline
CID 164835114
2-[6-[2-[3-(1,10-phenanthrolin-2-yl)phenyl]quinolin-6-yl]quinolin-2-yl]-9-phenyl-1,10-phenanthroline;2-[4-[6-[2-(1,10-phenanthrolin-4-yl)quinolin-6-yl]quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 161400463
2-[3-(9-naphthalen-2-ylnaphtho[1,2-b][1]benzofuran-5-yl)phenyl]-1,10-phenanthroline
CID 164834871

Frequently Asked Questions

What is the IUPAC name of 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline (CID 171459800) is 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline is c1ccc(-c2ccc3cc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)cc4-c4cccc5oc6c7ccccc7ccc6c45)ccc3n2)cc1.
What is the InChIKey of 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline?
The InChIKey is HRNYWMRWUCKVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H29N3O/c1-2-9-31(10-3-1)43-24-20-35-26-34(19-23-44(35)52-43)38-21-18-33(37-27-36-16-15-32-11-7-25-50-47(32)48(36)51-29-37)28-42(38)40-13-6-14-45-46(40)41-22-17-30-8-4-5-12-39(30)49(41)53-45/h1-29H.
What are the key properties of 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline?
3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline has a molecular weight of 675.79 g/mol, XLogP of 13.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-naphtho[1,2-b][1]benzofuran-7-yl-4-(2-phenylquinolin-6-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 171459800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).