N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine

C45H28N2O2 — CID 171747514

IUPACN-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1nc(-c3ccc(N(c4ccc5oc6ccccc6c5c4)c4ccccc4-c4ccccc4)cc3)oc1c1c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C45H28N2O2/c1-2-12-29(13-3-1)33-14-8-10-20-40(33)47(32-26-27-42-39(28-32)36-17-9-11-21-41(36)48-42)31-24-22-30(23-25-31)45-46-43-37-18-6-4-15-34(37)35-16-5-7-19-38(35)44(43)49-45/h1-28H/i4D,5D,6D,7D,15D,16D,18D,19D
InChIKeyFDNMBVYYQJKVPQ-FAOCCKCVSA-N
MW636.78 g/mol
LogP12.84
Rot. Bonds5

About N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine

N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine (PubChem CID 171747514) has the molecular formula C45H28N2O2 and a molecular weight of 636.78 g/mol. Its IUPAC name is N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine.

Molecular Properties

Compound NameN-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine
PubChem CID171747514
Molecular FormulaC45H28N2O2
Molecular Weight636.78 g/mol
Exact Mass636.27
IUPAC NameN-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c1nc(-c3ccc(N(c4ccc5oc6ccccc6c5c4)c4ccccc4-c4ccccc4)cc3)oc1c1c([2H])c([2H])c([2H])c([2H])c12
InChIInChI=1S/C45H28N2O2/c1-2-12-29(13-3-1)33-14-8-10-20-40(33)47(32-26-27-42-39(28-32)36-17-9-11-21-41(36)48-42)31-24-22-30(23-25-31)45-46-43-37-18-6-4-15-34(37)35-16-5-7-19-38(35)44(43)49-45/h1-28H/i4D,5D,6D,7D,15D,16D,18D,19D
InChIKeyFDNMBVYYQJKVPQ-FAOCCKCVSA-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 ≤ 500636.78
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'}

Analyze N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine with MolForge

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Related Compounds

N-[4-(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-8-yl)phenyl]-N,2-diphenylaniline
CID 177089780
2-phenyl-N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167122974
2-[3-[N-dibenzofuran-2-yl-4-(2-phenylphenyl)anilino]phenyl]-N,N-diphenylphenanthro[10,9-d][1,3]oxazol-6-amine
CID 171747477
N-(4-dibenzofuran-4-ylphenyl)-N-[2-(4-phenylphenyl)phenyl]dibenzofuran-2-amine
CID 122675345
N-(2-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 174319667
4-N,7-N-di(dibenzofuran-2-yl)-4-N,7-N,2-triphenylbenzo[g][1,3]benzoxazole-4,7-diamine
CID 170248031
N-(4-dibenzofuran-1-ylphenyl)-2-phenyl-N-(2-phenylphenyl)naphtho[1,2-e][1,3]benzoxazol-10-amine
CID 177119483
3-N-dibenzofuran-2-yl-1-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171747502
3-N-dibenzofuran-2-yl-3-N-(3-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,1-N-diphenylbenzene-1,3-diamine
CID 171747487
N-(4-phenanthren-9-ylphenyl)-2-phenyl-N-(2-phenylphenyl)-[1]benzofuro[2,3-g][1,3]benzoxazol-9-amine
CID 167123135
2-phenyl-N-(4-phenylphenyl)-N-[2-(4-phenylphenyl)phenyl]-[1]benzofuro[3,2-f][1,3]benzoxazol-6-amine
CID 167128133
N-(4-dibenzofuran-4-ylphenyl)-2-phenyl-N-[4-(2-phenyl-[1]benzofuro[2,3-g][1,3]benzoxazol-8-yl)phenyl]aniline
CID 167123196

Frequently Asked Questions

What is the IUPAC name of N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine?
The IUPAC name of N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine (CID 171747514) is N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine.
What is the SMILES notation for N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine?
The canonical SMILES for N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1nc(-c3ccc(N(c4ccc5oc6ccccc6c5c4)c4ccccc4-c4ccccc4)cc3)oc1c1c([2H])c([2H])c([2H])c([2H])c12.
What is the InChIKey of N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine?
The InChIKey is FDNMBVYYQJKVPQ-FAOCCKCVSA-N. The full InChI is InChI=1S/C45H28N2O2/c1-2-12-29(13-3-1)33-14-8-10-20-40(33)47(32-26-27-42-39(28-32)36-17-9-11-21-41(36)48-42)31-24-22-30(23-25-31)45-46-43-37-18-6-4-15-34(37)35-16-5-7-19-38(35)44(43)49-45/h1-28H/i4D,5D,6D,7D,15D,16D,18D,19D.
What are the key properties of N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine?
N-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine has a molecular weight of 636.78 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-[4-(4,5,6,7,8,9,10,11-octadeuteriophenanthro[9,10-d][1,3]oxazol-2-yl)phenyl]-N-(2-phenylphenyl)dibenzofuran-2-amine is sourced from PubChem (CID 171747514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).