16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

C65H45FN2O — CID 118633479

IUPAC16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3F)ccc2-c2cc3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3c3cccc1c23
InChIInChI=1S/C65H45FN2O/c1-65(2)57-30-17-28-52-54-40-48(67(46-23-11-5-12-24-46)59-31-18-29-53-51-27-15-16-32-61(51)69-64(53)59)34-33-44(54)37-56(62(52)57)50-36-35-49(41-58(50)65)68(47-25-13-6-14-26-47)60-39-45(42-19-7-3-8-20-42)38-55(63(60)66)43-21-9-4-10-22-43/h3-41H,1-2H3
InChIKeyBXRUOZSWMXGIGX-UHFFFAOYSA-N
MW889.09 g/mol
LogP18.61
Rot. Bonds8

About 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine

16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (PubChem CID 118633479) has the molecular formula C65H45FN2O and a molecular weight of 889.09 g/mol. Its IUPAC name is 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.

Molecular Properties

Compound Name16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
PubChem CID118633479
Molecular FormulaC65H45FN2O
Molecular Weight889.09 g/mol
Exact Mass888.35
IUPAC Name16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3F)ccc2-c2cc3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3c3cccc1c23
InChIInChI=1S/C65H45FN2O/c1-65(2)57-30-17-28-52-54-40-48(67(46-23-11-5-12-24-46)59-31-18-29-53-51-27-15-16-32-61(51)69-64(53)59)34-33-44(54)37-56(62(52)57)50-36-35-49(41-58(50)65)68(47-25-13-6-14-26-47)60-39-45(42-19-7-3-8-20-42)38-55(63(60)66)43-21-9-4-10-22-43/h3-41H,1-2H3
InChIKeyBXRUOZSWMXGIGX-UHFFFAOYSA-N
XLogP18.61
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500889.09
LogP ≤ 518.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The IUPAC name of 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine (CID 118633479) is 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine.
What is the SMILES notation for 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The canonical SMILES for 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is CC1(C)c2cc(N(c3ccccc3)c3cc(-c4ccccc4)cc(-c4ccccc4)c3F)ccc2-c2cc3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3c3cccc1c23.
What is the InChIKey of 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
The InChIKey is BXRUOZSWMXGIGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45FN2O/c1-65(2)57-30-17-28-52-54-40-48(67(46-23-11-5-12-24-46)59-31-18-29-53-51-27-15-16-32-61(51)69-64(53)59)34-33-44(54)37-56(62(52)57)50-36-35-49(41-58(50)65)68(47-25-13-6-14-26-47)60-39-45(42-19-7-3-8-20-42)38-55(63(60)66)43-21-9-4-10-22-43/h3-41H,1-2H3.
What are the key properties of 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine?
16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine has a molecular weight of 889.09 g/mol, XLogP of 18.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 16-N-dibenzofuran-4-yl-5-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N-diphenylpentacyclo[11.7.1.02,7.09,21.014,19]henicosa-1(21),2(7),3,5,9,11,13,15,17,19-decaene-5,16-diamine is sourced from PubChem (CID 118633479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).