N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine

C51H32N2O2 — CID 167127255

IUPACN-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5c4oc4cc6oc(-c7ccccc7)nc6cc45)cc3)c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-13-33(14-4-1)36-18-11-19-39(29-36)53(47-30-37-17-7-8-20-40(37)42-21-9-10-22-43(42)47)38-27-25-34(26-28-38)41-23-12-24-44-45-31-46-49(32-48(45)54-50(41)44)55-51(52-46)35-15-5-2-6-16-35/h1-32H
InChIKeyZPWAUCPJLWZJPM-UHFFFAOYSA-N
MW704.83 g/mol
LogP14.50
Rot. Bonds6

About N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine

N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine (PubChem CID 167127255) has the molecular formula C51H32N2O2 and a molecular weight of 704.83 g/mol. Its IUPAC name is N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
PubChem CID167127255
Molecular FormulaC51H32N2O2
Molecular Weight704.83 g/mol
Exact Mass704.25
IUPAC NameN-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4cccc5c4oc4cc6oc(-c7ccccc7)nc6cc45)cc3)c3cc4ccccc4c4ccccc34)c2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-13-33(14-4-1)36-18-11-19-39(29-36)53(47-30-37-17-7-8-20-40(37)42-21-9-10-22-43(42)47)38-27-25-34(26-28-38)41-23-12-24-44-45-31-46-49(32-48(45)54-50(41)44)55-51(52-46)35-15-5-2-6-16-35/h1-32H
InChIKeyZPWAUCPJLWZJPM-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-naphthalen-1-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]aniline
CID 167127200
N-(4-phenanthren-9-ylphenyl)-3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline
CID 170776795
N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine
CID 167127169
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]dibenzofuran-3-amine
CID 170776922
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
9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)fluoren-2-amine
CID 167128842
N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
CID 167143881
N-(2-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-8-amine
CID 167127217
N-(3,4-diphenylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-8-amine
CID 167127715
2-phenyl-N-(3-phenylphenyl)-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-6-amine
CID 167128243
N-(4-naphthalen-1-ylphenyl)-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-amine
CID 167127303
N-(4-dibenzothiophen-1-ylphenyl)-N-[4-(6-phenyldibenzofuran-2-yl)phenyl]phenanthren-9-amine
CID 168805258

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine?
The IUPAC name of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine (CID 167127255) is N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine.
What is the SMILES notation for N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine?
The canonical SMILES for N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine is c1ccc(-c2cccc(N(c3ccc(-c4cccc5c4oc4cc6oc(-c7ccccc7)nc6cc45)cc3)c3cc4ccccc4c4ccccc34)c2)cc1.
What is the InChIKey of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine?
The InChIKey is ZPWAUCPJLWZJPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2O2/c1-3-13-33(14-4-1)36-18-11-19-39(29-36)53(47-30-37-17-7-8-20-40(37)42-21-9-10-22-43(42)47)38-27-25-34(26-28-38)41-23-12-24-44-45-31-46-49(32-48(45)54-50(41)44)55-51(52-46)35-15-5-2-6-16-35/h1-32H.
What are the key properties of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine?
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-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[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine is sourced from PubChem (CID 167127255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).