N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine

C51H32N2O2 — CID 167127169

IUPACN-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine
SMILESc1ccc(-c2nc3cc4oc5c(-c6ccc(N(c7ccc8c(ccc9ccccc98)c7)c7ccccc7-c7ccccc7)cc6)cccc5c4cc3o2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-12-33(13-4-1)42-18-9-10-21-47(42)53(39-28-29-41-37(30-39)23-22-34-14-7-8-17-40(34)41)38-26-24-35(25-27-38)43-19-11-20-44-45-31-49-46(32-48(45)54-50(43)44)52-51(55-49)36-15-5-2-6-16-36/h1-32H
InChIKeyKWZHWGYNOBSHAG-UHFFFAOYSA-N
MW704.83 g/mol
LogP14.50
Rot. Bonds6

About N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine

N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine (PubChem CID 167127169) has the molecular formula C51H32N2O2 and a molecular weight of 704.83 g/mol. Its IUPAC name is N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine
PubChem CID167127169
Molecular FormulaC51H32N2O2
Molecular Weight704.83 g/mol
Exact Mass704.25
IUPAC NameN-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine
SMILESc1ccc(-c2nc3cc4oc5c(-c6ccc(N(c7ccc8c(ccc9ccccc98)c7)c7ccccc7-c7ccccc7)cc6)cccc5c4cc3o2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-12-33(13-4-1)42-18-9-10-21-47(42)53(39-28-29-41-37(30-39)23-22-34-14-7-8-17-40(34)41)38-26-24-35(25-27-38)43-19-11-20-44-45-31-49-46(32-48(45)54-50(43)44)52-51(55-49)36-15-5-2-6-16-36/h1-32H
InChIKeyKWZHWGYNOBSHAG-UHFFFAOYSA-N
XLogP14.50
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.83
LogP ≤ 514.50
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

N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-5-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine
CID 167128485
N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 167127280
N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine
CID 167129332
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
CID 167127255
N-(3,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-8-amine
CID 167127715
N-dibenzofuran-3-yl-2-[3-[5-[4-[dibenzofuran-4-yl-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-yl)amino]phenyl]naphthalen-2-yl]phenyl]-N-(4-naphthalen-1-ylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167128817
N-(4-naphthalen-1-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 167127200
N-(2-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-8-amine
CID 167128220
N-(2-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-8-amine
CID 167127217
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]dibenzofuran-3-amine
CID 170776922
N-naphthalen-1-yl-N-(4-naphthalen-1-ylphenyl)-7-(6-phenyldibenzofuran-2-yl)phenanthren-2-amine
CID 168804799
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167127159

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine?
The IUPAC name of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine (CID 167127169) is N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine.
What is the SMILES notation for N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine?
The canonical SMILES for N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine is c1ccc(-c2nc3cc4oc5c(-c6ccc(N(c7ccc8c(ccc9ccccc98)c7)c7ccccc7-c7ccccc7)cc6)cccc5c4cc3o2)cc1.
What is the InChIKey of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine?
The InChIKey is KWZHWGYNOBSHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2O2/c1-3-12-33(13-4-1)42-18-9-10-21-47(42)53(39-28-29-41-37(30-39)23-22-34-14-7-8-17-40(34)41)38-26-24-35(25-27-38)43-19-11-20-44-45-31-49-46(32-48(45)54-50(43)44)52-51(55-49)36-15-5-2-6-16-36/h1-32H.
What are the key properties of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine?
N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine has a molecular weight of 704.83 g/mol, XLogP of 14.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine is sourced from PubChem (CID 167127169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).