N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine

C58H38N2O — CID 153475781

IUPACN-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
SMILESc1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cccc6c5oc5c(-c7ccccc7)c7ccccc7n56)cc4)c4cc5ccccc5c5ccccc45)cc3)c2)cc1
InChIInChI=1S/C58H38N2O/c1-3-15-39(16-4-1)43-20-13-21-44(37-43)40-29-33-46(34-30-40)59(55-38-45-19-7-8-22-48(45)50-23-9-10-24-51(50)55)47-35-31-41(32-36-47)49-26-14-28-54-57(49)61-58-56(42-17-5-2-6-18-42)52-25-11-12-27-53(52)60(54)58/h1-38H
InChIKeyIIWVQOCLJGPEHR-UHFFFAOYSA-N
MW778.96 g/mol
LogP16.28
Rot. Bonds7

About N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine

N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine (PubChem CID 153475781) has the molecular formula C58H38N2O and a molecular weight of 778.96 g/mol. Its IUPAC name is N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
PubChem CID153475781
Molecular FormulaC58H38N2O
Molecular Weight778.96 g/mol
Exact Mass778.30
IUPAC NameN-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine
SMILESc1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cccc6c5oc5c(-c7ccccc7)c7ccccc7n56)cc4)c4cc5ccccc5c5ccccc45)cc3)c2)cc1
InChIInChI=1S/C58H38N2O/c1-3-15-39(16-4-1)43-20-13-21-44(37-43)40-29-33-46(34-30-40)59(55-38-45-19-7-8-22-48(45)50-23-9-10-24-51(50)55)47-35-31-41(32-36-47)49-26-14-28-54-57(49)61-58-56(42-17-5-2-6-18-42)52-25-11-12-27-53(52)60(54)58/h1-38H
InChIKeyIIWVQOCLJGPEHR-UHFFFAOYSA-N
XLogP16.28
TPSA20.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500778.96
LogP ≤ 516.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-naphthalen-1-ylphenyl)-N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]dibenzofuran-1-amine
CID 153475737
N-(4-naphthalen-1-ylphenyl)-N-[4-(12-phenylindolo[2,1-a]isoquinolin-6-yl)phenyl]phenanthren-9-amine
CID 146508718
N-(4-naphthalen-1-ylphenyl)-N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-7-yl)phenyl]dibenzofuran-1-amine
CID 153475800
N,N-diphenyl-4-[11-phenyl-7-(2-phenylphenyl)indolo[2,1-b][1,3]benzoxazol-9-yl]aniline
CID 153475743
N-[4-[3-(3-phenyl-1-benzofuran-2-yl)phenyl]phenyl]-N-[4-(2-phenylphenyl)phenyl]phenanthren-9-amine
CID 170399211
N-[4-(3-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(4-phenylphenyl)phenanthren-9-amine
CID 167003351
N-(4-naphthalen-1-ylphenyl)-N-[4-(6-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 139352901
N-[4-(3-dibenzofuran-4-ylphenyl)phenyl]-N-[4-(1-phenylnaphthalen-2-yl)phenyl]phenanthren-9-amine
CID 170134121
4-(2-dibenzofuran-3-yl-11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)-N,N-diphenylaniline
CID 153475803
N-[4-(2,3-diphenylphenanthro[10,9-b]furan-10-yl)phenyl]-N-(4-naphthalen-1-ylphenyl)phenanthren-9-amine
CID 155105614
N-(4-phenanthren-9-ylphenyl)-10-phenyl-N-[4-(9-phenylcarbazol-3-yl)phenyl]naphtho[1,2-b][1]benzofuran-5-amine
CID 167277934
N-[4-(4-naphthalen-1-ylphenyl)phenyl]-N-phenanthren-9-yl-9,10-diphenylphenanthren-2-amine
CID 169064130

Frequently Asked Questions

What is the IUPAC name of N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine?
The IUPAC name of N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine (CID 153475781) is N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine.
What is the SMILES notation for N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine?
The canonical SMILES for N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine is c1ccc(-c2cccc(-c3ccc(N(c4ccc(-c5cccc6c5oc5c(-c7ccccc7)c7ccccc7n56)cc4)c4cc5ccccc5c5ccccc45)cc3)c2)cc1.
What is the InChIKey of N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine?
The InChIKey is IIWVQOCLJGPEHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2O/c1-3-15-39(16-4-1)43-20-13-21-44(37-43)40-29-33-46(34-30-40)59(55-38-45-19-7-8-22-48(45)50-23-9-10-24-51(50)55)47-35-31-41(32-36-47)49-26-14-28-54-57(49)61-58-56(42-17-5-2-6-18-42)52-25-11-12-27-53(52)60(54)58/h1-38H.
What are the key properties of N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine?
N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine has a molecular weight of 778.96 g/mol, XLogP of 16.28, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(11-phenylindolo[2,1-b][1,3]benzoxazol-9-yl)phenyl]-N-[4-(3-phenylphenyl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 153475781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).