5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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

C71H49FN2O — CID 118633706

IUPAC5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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)c3cccc4c3oc3ccccc34)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)cc3c3cccc1c23
InChIInChI=1S/C71H49FN2O/c1-71(2)61-35-20-33-55-60-44-52(74(51-30-16-7-17-31-51)64-43-49(46-22-8-3-9-23-46)42-59(69(64)72)47-24-10-4-11-25-47)38-40-56(60)66(48-26-12-5-13-27-48)68(67(55)61)58-41-39-53(45-62(58)71)73(50-28-14-6-15-29-50)63-36-21-34-57-54-32-18-19-37-65(54)75-70(57)63/h3-45H,1-2H3
InChIKeyMDNNKKOLMLZNMU-UHFFFAOYSA-N
MW965.18 g/mol
LogP20.28
Rot. Bonds9

About 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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

5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 118633706) has the molecular formula C71H49FN2O and a molecular weight of 965.18 g/mol. Its IUPAC name is 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 Name5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 CID118633706
Molecular FormulaC71H49FN2O
Molecular Weight965.18 g/mol
Exact Mass964.38
IUPAC Name5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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)c3cccc4c3oc3ccccc34)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)cc3c3cccc1c23
InChIInChI=1S/C71H49FN2O/c1-71(2)61-35-20-33-55-60-44-52(74(51-30-16-7-17-31-51)64-43-49(46-22-8-3-9-23-46)42-59(69(64)72)47-24-10-4-11-25-47)38-40-56(60)66(48-26-12-5-13-27-48)68(67(55)61)58-41-39-53(45-62(58)71)73(50-28-14-6-15-29-50)63-36-21-34-57-54-32-18-19-37-65(54)75-70(57)63/h3-45H,1-2H3
InChIKeyMDNNKKOLMLZNMU-UHFFFAOYSA-N
XLogP20.28
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.18
LogP ≤ 520.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 118633706) is 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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)c3cccc4c3oc3ccccc34)ccc2-c2c(-c3ccccc3)c3ccc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)cc3c3cccc1c23.
What is the InChIKey of 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 MDNNKKOLMLZNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H49FN2O/c1-71(2)61-35-20-33-55-60-44-52(74(51-30-16-7-17-31-51)64-43-49(46-22-8-3-9-23-46)42-59(69(64)72)47-24-10-4-11-25-47)38-40-56(60)66(48-26-12-5-13-27-48)68(67(55)61)58-41-39-53(45-62(58)71)73(50-28-14-6-15-29-50)63-36-21-34-57-54-32-18-19-37-65(54)75-70(57)63/h3-45H,1-2H3.
What are the key properties of 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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?
5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 965.18 g/mol, XLogP of 20.28, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8-dimethyl-5-N,16-N,20-triphenylpentacyclo[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 118633706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).