N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine

C49H28N2O3 — CID 176631324

IUPACN,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
SMILESc1ccc(-c2nc3ccc4ccc5ccc6c(N(c7ccc8oc9ccccc9c8c7)c7ccc8oc9ccccc9c8c7)cccc6c5c4c3o2)cc1
InChIInChI=1S/C49H28N2O3/c1-2-9-31(10-3-1)49-50-40-24-20-30-18-17-29-19-23-34-37(46(29)47(30)48(40)54-49)13-8-14-41(34)51(32-21-25-44-38(27-32)35-11-4-6-15-42(35)52-44)33-22-26-45-39(28-33)36-12-5-7-16-43(36)53-45/h1-28H
InChIKeyKVBGSNFPKXKUFZ-UHFFFAOYSA-N
MW692.77 g/mol
LogP14.22
Rot. Bonds4

About N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine

N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine (PubChem CID 176631324) has the molecular formula C49H28N2O3 and a molecular weight of 692.77 g/mol. Its IUPAC name is N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine.

Molecular Properties

Compound NameN,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
PubChem CID176631324
Molecular FormulaC49H28N2O3
Molecular Weight692.77 g/mol
Exact Mass692.21
IUPAC NameN,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
SMILESc1ccc(-c2nc3ccc4ccc5ccc6c(N(c7ccc8oc9ccccc9c8c7)c7ccc8oc9ccccc9c8c7)cccc6c5c4c3o2)cc1
InChIInChI=1S/C49H28N2O3/c1-2-9-31(10-3-1)49-50-40-24-20-30-18-17-29-19-23-34-37(46(29)47(30)48(40)54-49)13-8-14-41(34)51(32-21-25-44-38(27-32)35-11-4-6-15-42(35)52-44)33-22-26-45-39(28-33)36-12-5-7-16-43(36)53-45/h1-28H
InChIKeyKVBGSNFPKXKUFZ-UHFFFAOYSA-N
XLogP14.22
TPSA55.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.77
LogP ≤ 514.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-dibenzofuran-2-yl-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
CID 176631630
N,N-di(dibenzofuran-2-yl)-2-phenylnaphtho[1,2-g][1,3]benzoxazol-9-amine
CID 174293870
N-phenyl-N-[4-(5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-yl)phenyl]dibenzofuran-2-amine
CID 176631721
N,N-di(dibenzofuran-2-yl)-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine;hydride
CID 163563269
N-dibenzofuran-3-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-8-amine;N,N-diphenyl-4-(2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-yl)aniline;2-phenyl-N,N-bis(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 163590286
N-dibenzofuran-2-yl-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 168742999
N-(4-dibenzofuran-1-ylphenyl)-5-phenyl-N-(4-phenylphenyl)-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine
CID 176631492
N-dibenzofuran-2-yl-2-phenyl-N-[3-(4-phenylphenyl)phenyl]naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 176851647
N-dibenzofuran-1-yl-2-phenyl-N-(4-phenylphenyl)naphtho[2,1-g][1,3]benzoxazol-10-amine
CID 155473792
N-(2-dibenzofuran-2-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 174319667
N-dibenzofuran-2-yl-N-phenanthren-2-yl-2-phenylnaphtho[2,1-g][1,3]benzoxazol-10-amine
CID 169053168
N-(3-dibenzofuran-1-ylphenyl)-N,2-diphenylnaphtho[2,1-g][1,3]benzoxazol-8-amine
CID 174323928

Frequently Asked Questions

What is the IUPAC name of N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine?
The IUPAC name of N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine (CID 176631324) is N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine.
What is the SMILES notation for N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine?
The canonical SMILES for N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine is c1ccc(-c2nc3ccc4ccc5ccc6c(N(c7ccc8oc9ccccc9c8c7)c7ccc8oc9ccccc9c8c7)cccc6c5c4c3o2)cc1.
What is the InChIKey of N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine?
The InChIKey is KVBGSNFPKXKUFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H28N2O3/c1-2-9-31(10-3-1)49-50-40-24-20-30-18-17-29-19-23-34-37(46(29)47(30)48(40)54-49)13-8-14-41(34)51(32-21-25-44-38(27-32)35-11-4-6-15-42(35)52-44)33-22-26-45-39(28-33)36-12-5-7-16-43(36)53-45/h1-28H.
What are the key properties of N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine?
N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine has a molecular weight of 692.77 g/mol, XLogP of 14.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-di(dibenzofuran-2-yl)-5-phenyl-4-oxa-6-azapentacyclo[11.8.0.02,10.03,7.016,21]henicosa-1(13),2(10),3(7),5,8,11,14,16(21),17,19-decaen-17-amine is sourced from PubChem (CID 176631324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).