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

C43H26N2O2 — CID 170122319

IUPACN-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
SMILESc1ccc(-c2nc3c(o2)c2ccccc2c2ccc4cc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)ccc4c23)cc1
InChIInChI=1S/C43H26N2O2/c1-3-11-27(12-4-1)43-44-41-40-32-23-20-30(25-28(32)19-22-35(40)33-15-7-8-17-36(33)42(41)47-43)45(29-13-5-2-6-14-29)31-21-24-39-37(26-31)34-16-9-10-18-38(34)46-39/h1-26H
InChIKeyJPJLPQSPNHREOH-UHFFFAOYSA-N
MW602.69 g/mol
LogP12.32
Rot. Bonds4

About 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

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 (PubChem CID 170122319) has the molecular formula C43H26N2O2 and a molecular weight of 602.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID170122319
Molecular FormulaC43H26N2O2
Molecular Weight602.69 g/mol
Exact Mass602.20
IUPAC NameN-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
SMILESc1ccc(-c2nc3c(o2)c2ccccc2c2ccc4cc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)ccc4c23)cc1
InChIInChI=1S/C43H26N2O2/c1-3-11-27(12-4-1)43-44-41-40-32-23-20-30(25-28(32)19-22-35(40)33-15-7-8-17-36(33)42(41)47-43)45(29-13-5-2-6-14-29)31-21-24-39-37(26-31)34-16-9-10-18-38(34)46-39/h1-26H
InChIKeyJPJLPQSPNHREOH-UHFFFAOYSA-N
XLogP12.32
TPSA42.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.69
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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-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
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-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-9-amine
CID 177119768
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
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-dibenzofuran-2-yl-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168742999
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,N-di(dibenzofuran-2-yl)-2-phenyl-[1]benzofuro[3,2-e][1,3]benzoxazol-9-amine
CID 167123459
N-(3-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[1,2-e][1,3]benzoxazol-9-amine
CID 174319290
N-dibenzofuran-3-yl-7-phenyl-N-(4-phenylphenyl)-8-oxa-6-azapentacyclo[11.8.0.02,10.05,9.016,21]henicosa-1(13),2(10),3,5(9),6,11,14,16(21),17,19-decaen-18-amine
CID 176851434

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3c(o2)c2ccccc2c2ccc4cc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)ccc4c23)cc1.
What is the InChIKey of 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?
The InChIKey is JPJLPQSPNHREOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H26N2O2/c1-3-11-27(12-4-1)43-44-41-40-32-23-20-30(25-28(32)19-22-35(40)33-15-7-8-17-36(33)42(41)47-43)45(29-13-5-2-6-14-29)31-21-24-39-37(26-31)34-16-9-10-18-38(34)46-39/h1-26H.
What are the key properties of 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?
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 has a molecular weight of 602.69 g/mol, XLogP of 12.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 170122319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).