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

C45H28N2O2 — CID 167127159

IUPACN-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4c(c3)oc3cc5nc(-c6ccccc6)oc5cc34)c2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-10-29(11-4-1)32-15-9-16-34(24-32)47(35-20-22-38-33(25-35)19-18-30-12-7-8-17-37(30)38)36-21-23-39-40-27-44-41(28-43(40)48-42(39)26-36)46-45(49-44)31-13-5-2-6-14-31/h1-28H
InChIKeyYBCYWNBGSIRTCH-UHFFFAOYSA-N
MW628.73 g/mol
LogP12.84
Rot. Bonds5

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

N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine (PubChem CID 167127159) has the molecular formula C45H28N2O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine.

Molecular Properties

Compound NameN-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
PubChem CID167127159
Molecular FormulaC45H28N2O2
Molecular Weight628.73 g/mol
Exact Mass628.22
IUPAC NameN-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
SMILESc1ccc(-c2cccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4c(c3)oc3cc5nc(-c6ccccc6)oc5cc34)c2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-10-29(11-4-1)32-15-9-16-34(24-32)47(35-20-22-38-33(25-35)19-18-30-12-7-8-17-37(30)38)36-21-23-39-40-27-44-41(28-43(40)48-42(39)26-36)46-45(49-44)31-13-5-2-6-14-31/h1-28H
InChIKeyYBCYWNBGSIRTCH-UHFFFAOYSA-N
XLogP12.84
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.73
LogP ≤ 512.84
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-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167128562
N-naphthalen-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-6-amine
CID 167128692
N-phenyl-N,2-bis(4-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129536
N-(4-phenanthren-9-ylphenyl)-N,2-diphenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 170776770
N-chrysen-2-yl-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 170137527
N-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-f][1,3]benzoxazol-6-yl)phenyl]naphthalen-2-amine
CID 167128270
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-2-amine
CID 167124665
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167122976
N-(4-naphthalen-1-ylphenyl)-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-7-amine
CID 167127303
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-6-yl)phenyl]-N-(3-phenylphenyl)naphthalen-2-amine
CID 167127103
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-dibenzothiophen-4-ylphenyl)-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine
CID 167129750

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
The IUPAC name of N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine (CID 167127159) is N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine.
What is the SMILES notation for N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
The canonical SMILES for N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine is c1ccc(-c2cccc(N(c3ccc4c(ccc5ccccc54)c3)c3ccc4c(c3)oc3cc5nc(-c6ccccc6)oc5cc34)c2)cc1.
What is the InChIKey of N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
The InChIKey is YBCYWNBGSIRTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2/c1-3-10-29(11-4-1)32-15-9-16-34(24-32)47(35-20-22-38-33(25-35)19-18-30-12-7-8-17-37(30)38)36-21-23-39-40-27-44-41(28-43(40)48-42(39)26-36)46-45(49-44)31-13-5-2-6-14-31/h1-28H.
What are the key properties of N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine?
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine has a molecular weight of 628.73 g/mol, XLogP of 12.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-f][1,3]benzoxazol-7-amine is sourced from PubChem (CID 167127159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).