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

C51H32N2O2 — CID 167128627

IUPACN-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4c5nc(-c6ccccc6)oc5cc5oc6ccccc6c45)cc3)c3ccc4c(ccc5ccccc54)c3)c2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-12-33(13-4-1)37-17-11-18-40(30-37)53(41-28-29-43-38(31-41)23-22-34-14-7-8-19-42(34)43)39-26-24-35(25-27-39)48-49-44-20-9-10-21-45(44)54-46(49)32-47-50(48)52-51(55-47)36-15-5-2-6-16-36/h1-32H
InChIKeyWYZRVYHVRSNQHW-UHFFFAOYSA-N
MW704.83 g/mol
LogP14.50
Rot. Bonds6

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

N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine (PubChem CID 167128627) 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-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine.

Molecular Properties

Compound NameN-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
PubChem CID167128627
Molecular FormulaC51H32N2O2
Molecular Weight704.83 g/mol
Exact Mass704.25
IUPAC NameN-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
SMILESc1ccc(-c2cccc(N(c3ccc(-c4c5nc(-c6ccccc6)oc5cc5oc6ccccc6c45)cc3)c3ccc4c(ccc5ccccc54)c3)c2)cc1
InChIInChI=1S/C51H32N2O2/c1-3-12-33(13-4-1)37-17-11-18-40(30-37)53(41-28-29-43-38(31-41)23-22-34-14-7-8-19-42(34)43)39-26-24-35(25-27-39)48-49-44-20-9-10-21-45(44)54-46(49)32-47-50(48)52-51(55-47)36-15-5-2-6-16-36/h1-32H
InChIKeyWYZRVYHVRSNQHW-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-2-ylphenyl)-4-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]aniline
CID 167128625
3-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 170776899
N,2-diphenyl-N-[3-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
CID 167129776
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-10-yl)phenyl]-3-(4-phenylphenyl)aniline
CID 167128841
N-phenanthren-2-yl-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167124652
2-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
CID 167128442
4-phenyl-N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 167128436
N-(3-naphthalen-1-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[3,2-f][1,3]benzoxazol-4-amine
CID 167127574
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 167124665
N-phenyl-N-[4-(8-phenyl-7,18-dioxa-9-azapentacyclo[13.2.1.05,17.06,10.011,16]octadeca-1,3,5(17),6(10),8,11(16),12,14-octaen-13-yl)phenyl]phenanthren-2-amine
CID 177089746
N-(3-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[1,2-e][1,3]benzoxazol-9-amine
CID 174319290
4-naphthalen-2-yl-N-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-10-yl)phenyl]aniline
CID 167129971

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine?
The IUPAC name of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine (CID 167128627) is N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine.
What is the SMILES notation for N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine?
The canonical SMILES for N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine is c1ccc(-c2cccc(N(c3ccc(-c4c5nc(-c6ccccc6)oc5cc5oc6ccccc6c45)cc3)c3ccc4c(ccc5ccccc54)c3)c2)cc1.
What is the InChIKey of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine?
The InChIKey is WYZRVYHVRSNQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N2O2/c1-3-12-33(13-4-1)37-17-11-18-40(30-37)53(41-28-29-43-38(31-41)23-22-34-14-7-8-19-42(34)43)39-26-24-35(25-27-39)48-49-44-20-9-10-21-45(44)54-46(49)32-47-50(48)52-51(55-47)36-15-5-2-6-16-36/h1-32H.
What are the key properties of N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine?
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-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[3,2-f][1,3]benzoxazol-4-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine is sourced from PubChem (CID 167128627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).