N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine

C45H28N2O2 — CID 167123789

IUPACN-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2cccc(N(c3cc4ccccc4c4ccccc34)c3cc4nc(-c5ccccc5)oc4c4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-14-29(15-4-1)31-19-13-20-33(26-31)47(39-27-32-18-7-8-21-34(32)35-22-9-10-23-36(35)39)40-28-38-43(49-45(46-38)30-16-5-2-6-17-30)42-37-24-11-12-25-41(37)48-44(40)42/h1-28H
InChIKeyZQKIOJOLSUIJEZ-UHFFFAOYSA-N
MW628.73 g/mol
LogP12.84
Rot. Bonds5

About N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine

N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine (PubChem CID 167123789) has the molecular formula C45H28N2O2 and a molecular weight of 628.73 g/mol. Its IUPAC name is N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine.

Molecular Properties

Compound NameN-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine
PubChem CID167123789
Molecular FormulaC45H28N2O2
Molecular Weight628.73 g/mol
Exact Mass628.22
IUPAC NameN-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine
SMILESc1ccc(-c2cccc(N(c3cc4ccccc4c4ccccc34)c3cc4nc(-c5ccccc5)oc4c4c3oc3ccccc34)c2)cc1
InChIInChI=1S/C45H28N2O2/c1-3-14-29(15-4-1)31-19-13-20-33(26-31)47(39-27-32-18-7-8-21-34(32)35-22-9-10-23-36(35)39)40-28-38-43(49-45(46-38)30-16-5-2-6-17-30)42-37-24-11-12-25-41(37)48-44(40)42/h1-28H
InChIKeyZQKIOJOLSUIJEZ-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-dibenzofuran-3-yl-N,2-diphenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine
CID 167124758
N-phenanthren-9-yl-4-phenyl-N-[3-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069460
N-phenanthren-9-yl-N,2-diphenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-10-amine
CID 167128970
N-(2-naphthalen-2-ylphenyl)-2-phenyl-N-(4-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine
CID 167122952
N-[4-(2-phenyl-[1]benzofuro[3,2-f][1,3]benzoxazol-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
CID 167127255
N-phenanthren-2-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167122976
N-[3-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-9-yl)phenyl]-N-(3-phenylphenyl)dibenzofuran-1-amine
CID 176877839
N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-9H-indeno[2,1-f][1,3]benzoxazol-4-amine
CID 170299847
N-[4-(5-phenylnaphtho[1,2-b][1]benzofuran-8-yl)phenyl]-N-(3-phenylphenyl)phenanthren-9-amine
CID 167143881
N-phenanthren-9-yl-N-(3-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine;N-phenanthren-9-yl-N-(4-phenylphenyl)-3-oxapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-18-amine
CID 161154090
N-dibenzofuran-3-yl-17-phenyl-N-(3-phenylphenyl)-16-oxa-18-azapentacyclo[12.7.0.02,7.08,13.015,19]henicosa-1(14),2,4,6,8(13),9,11,15(19),17,20-decaen-11-amine
CID 165027441
N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-5-yl)phenyl]-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 167123039

Frequently Asked Questions

What is the IUPAC name of N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine?
The IUPAC name of N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine (CID 167123789) is N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine.
What is the SMILES notation for N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine?
The canonical SMILES for N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine is c1ccc(-c2cccc(N(c3cc4ccccc4c4ccccc34)c3cc4nc(-c5ccccc5)oc4c4c3oc3ccccc34)c2)cc1.
What is the InChIKey of N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine?
The InChIKey is ZQKIOJOLSUIJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2O2/c1-3-14-29(15-4-1)31-19-13-20-33(26-31)47(39-27-32-18-7-8-21-34(32)35-22-9-10-23-36(35)39)40-28-38-43(49-45(46-38)30-16-5-2-6-17-30)42-37-24-11-12-25-41(37)48-44(40)42/h1-28H.
What are the key properties of N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine?
N-phenanthren-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-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-9-yl-2-phenyl-N-(3-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-5-amine is sourced from PubChem (CID 167123789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).