N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine

C51H32N2O2 — CID 167129332

IUPACN-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine
SMILESc1ccc(-c2nc3cc4oc5cc(-c6ccc(N(c7ccc8ccc9ccccc9c8c7)c7ccccc7-c7ccccc7)cc6)ccc5c4cc3o2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-11-34(12-4-1)42-17-9-10-18-47(42)53(40-27-23-36-20-19-35-13-7-8-16-41(35)44(36)30-40)39-25-21-33(22-26-39)38-24-28-43-45-31-50-46(32-49(45)54-48(43)29-38)52-51(55-50)37-14-5-2-6-15-37/h1-32H
InChIKeyMYAFQKFJQOAJDH-UHFFFAOYSA-N
MW704.83 g/mol
LogP14.50
Rot. Bonds6

About N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine

N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine (PubChem CID 167129332) 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-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine
PubChem CID167129332
Molecular FormulaC51H32N2O2
Molecular Weight704.83 g/mol
Exact Mass704.25
IUPAC NameN-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine
SMILESc1ccc(-c2nc3cc4oc5cc(-c6ccc(N(c7ccc8ccc9ccccc9c8c7)c7ccccc7-c7ccccc7)cc6)ccc5c4cc3o2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-11-34(12-4-1)42-17-9-10-18-47(42)53(40-27-23-36-20-19-35-13-7-8-16-41(35)44(36)30-40)39-25-21-33(22-26-39)38-24-28-43-45-31-50-46(32-49(45)54-48(43)29-38)52-51(55-50)37-14-5-2-6-15-37/h1-32H
InChIKeyMYAFQKFJQOAJDH-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[3,2-f][1,3]benzoxazol-7-yl)phenyl]-N,2-bis(4-phenylphenyl)aniline
CID 167127227
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-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-8-yl)phenyl]-N-(2-phenylphenyl)phenanthren-2-amine
CID 167127169
2-naphthalen-1-yl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-yl)phenyl]-N-(4-phenylphenyl)aniline
CID 170776701
9-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)carbazol-3-amine
CID 167130106
2-phenyl-N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-f][1,3]benzoxazol-6-amine
CID 167128133
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
2-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167127101
N-(4-naphthalen-2-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]aniline
CID 167129713
N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 170776770
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167127159
9,9-dimethyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)fluoren-2-amine
CID 170776738

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine?
The IUPAC name of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine (CID 167129332) is N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine.
What is the SMILES notation for N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine?
The canonical SMILES for N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine is c1ccc(-c2nc3cc4oc5cc(-c6ccc(N(c7ccc8ccc9ccccc9c8c7)c7ccccc7-c7ccccc7)cc6)ccc5c4cc3o2)cc1.
What is the InChIKey of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine?
The InChIKey is MYAFQKFJQOAJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2O2/c1-3-11-34(12-4-1)42-17-9-10-18-47(42)53(40-27-23-36-20-19-35-13-7-8-16-41(35)44(36)30-40)39-25-21-33(22-26-39)38-24-28-43-45-31-50-46(32-49(45)54-48(43)29-38)52-51(55-50)37-14-5-2-6-15-37/h1-32H.
What are the key properties of N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine?
N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-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-7-yl)phenyl]-N-(2-phenylphenyl)phenanthren-3-amine is sourced from PubChem (CID 167129332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).