N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine

C43H28N2O — CID 170122266

IUPACN,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccc5c6ccccc6c6oc(-c7ccccc7)nc6c5c4c3)c2)cc1
InChIInChI=1S/C43H28N2O/c1-4-13-29(14-5-1)32-17-12-20-34(27-32)45(33-18-8-3-9-19-33)35-25-23-30-24-26-37-36-21-10-11-22-38(36)42-41(40(37)39(30)28-35)44-43(46-42)31-15-6-2-7-16-31/h1-28H
InChIKeyWEGHFYMRLBFDSJ-UHFFFAOYSA-N
MW588.71 g/mol
LogP12.09
Rot. Bonds5

About N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine

N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine (PubChem CID 170122266) has the molecular formula C43H28N2O and a molecular weight of 588.71 g/mol. Its IUPAC name is N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine.

Molecular Properties

Compound NameN,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
PubChem CID170122266
Molecular FormulaC43H28N2O
Molecular Weight588.71 g/mol
Exact Mass588.22
IUPAC NameN,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
SMILESc1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccc5c6ccccc6c6oc(-c7ccccc7)nc6c5c4c3)c2)cc1
InChIInChI=1S/C43H28N2O/c1-4-13-29(14-5-1)32-17-12-20-34(27-32)45(33-18-8-3-9-19-33)35-25-23-30-24-26-37-36-21-10-11-22-38(36)42-41(40(37)39(30)28-35)44-43(46-42)31-15-6-2-7-16-31/h1-28H
InChIKeyWEGHFYMRLBFDSJ-UHFFFAOYSA-N
XLogP12.09
TPSA29.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.71
LogP ≤ 512.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine with MolForge

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Related Compounds

N,N,4-triphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine
CID 170122328
N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-N,3-diphenylaniline
CID 171747683
N,N-diphenyl-2-[3-(N-(4-phenylphenyl)anilino)phenyl]phenanthro[10,9-d][1,3]oxazol-5-amine
CID 171747533
N-dibenzofuran-3-yl-4-phenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.014,19]henicosa-1(13),2(6),3,7,9,11,14(19),15,17,20-decaen-16-amine
CID 170122349
N-dibenzofuran-2-yl-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-18-amine
CID 170122319
1-N,3-N-diphenyl-1-N-[3-[3-(N-phenylanilino)phenyl]phenyl]-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3-diamine
CID 171417058
N-(9,9-dimethylfluoren-2-yl)-N,4-diphenyl-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine
CID 170122300
N,2-diphenyl-N-(3-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-9-amine
CID 168743018
3-N-naphthalen-2-yl-1-N-(4-phenanthro[9,10-d][1,3]oxazol-2-ylphenyl)-1-N,3-N-diphenylbenzene-1,3-diamine
CID 171747409
N-dibenzofuran-3-yl-2-phenyl-N-(3-phenylphenyl)naphtho[1,2-g][1,3]benzoxazol-8-amine
CID 174293796
3-N-naphthalen-2-yl-1-N,1-N-diphenyl-3-N-[3-(N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)anilino)phenyl]benzene-1,3-diamine
CID 171417102
1-N,1-N,3-N,5-N,5-N-pentakis-phenyl-3-N-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)benzene-1,3,5-triamine
CID 171417112

Frequently Asked Questions

What is the IUPAC name of N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine?
The IUPAC name of N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine (CID 170122266) is N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine.
What is the SMILES notation for N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine?
The canonical SMILES for N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine is c1ccc(-c2cccc(N(c3ccccc3)c3ccc4ccc5c6ccccc6c6oc(-c7ccccc7)nc6c5c4c3)c2)cc1.
What is the InChIKey of N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine?
The InChIKey is WEGHFYMRLBFDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2O/c1-4-13-29(14-5-1)32-17-12-20-34(27-32)45(33-18-8-3-9-19-33)35-25-23-30-24-26-37-36-21-10-11-22-38(36)42-41(40(37)39(30)28-35)44-43(46-42)31-15-6-2-7-16-31/h1-28H.
What are the key properties of N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine?
N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine has a molecular weight of 588.71 g/mol, XLogP of 12.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-diphenyl-N-(3-phenylphenyl)-5-oxa-3-azapentacyclo[11.8.0.02,6.07,12.016,21]henicosa-1(13),2(6),3,7,9,11,14,16(21),17,19-decaen-19-amine is sourced from PubChem (CID 170122266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).