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

C66H47FN2O — CID 118633595

IUPAC5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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
SMILESCc1c2c3c(cccc3c3cc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)ccc13)C(C)(C)c1cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc1-2
InChIInChI=1S/C66H47FN2O/c1-42-50-36-34-48(69(47-26-14-7-15-27-47)60-39-45(43-20-8-4-9-21-43)38-55(64(60)67)44-22-10-5-11-23-44)40-56(50)52-29-18-31-57-63(52)62(42)54-37-35-49(41-58(54)66(57,2)3)68(46-24-12-6-13-25-46)59-32-19-30-53-51-28-16-17-33-61(51)70-65(53)59/h4-41H,1-3H3
InChIKeyUPGQBPJFHLYPDQ-UHFFFAOYSA-N
MW903.11 g/mol
LogP18.92
Rot. Bonds8

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

5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 118633595) has the molecular formula C66H47FN2O and a molecular weight of 903.11 g/mol. Its IUPAC name is 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 Name5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 CID118633595
Molecular FormulaC66H47FN2O
Molecular Weight903.11 g/mol
Exact Mass902.37
IUPAC Name5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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
SMILESCc1c2c3c(cccc3c3cc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)ccc13)C(C)(C)c1cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc1-2
InChIInChI=1S/C66H47FN2O/c1-42-50-36-34-48(69(47-26-14-7-15-27-47)60-39-45(43-20-8-4-9-21-43)38-55(64(60)67)44-22-10-5-11-23-44)40-56(50)52-29-18-31-57-63(52)62(42)54-37-35-49(41-58(54)66(57,2)3)68(46-24-12-6-13-25-46)59-32-19-30-53-51-28-16-17-33-61(51)70-65(53)59/h4-41H,1-3H3
InChIKeyUPGQBPJFHLYPDQ-UHFFFAOYSA-N
XLogP18.92
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500903.11
LogP ≤ 518.92
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)-8,8,20-trimethyl-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 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 118633595) is 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 Cc1c2c3c(cccc3c3cc(N(c4ccccc4)c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)ccc13)C(C)(C)c1cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc1-2.
What is the InChIKey of 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 UPGQBPJFHLYPDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47FN2O/c1-42-50-36-34-48(69(47-26-14-7-15-27-47)60-39-45(43-20-8-4-9-21-43)38-55(64(60)67)44-22-10-5-11-23-44)40-56(50)52-29-18-31-57-63(52)62(42)54-37-35-49(41-58(54)66(57,2)3)68(46-24-12-6-13-25-46)59-32-19-30-53-51-28-16-17-33-61(51)70-65(53)59/h4-41H,1-3H3.
What are the key properties of 5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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?
5-N-dibenzofuran-4-yl-16-N-(2-fluoro-3,5-diphenylphenyl)-8,8,20-trimethyl-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 903.11 g/mol, XLogP of 18.92, 8 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)-8,8,20-trimethyl-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 118633595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).