17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

C69H47FN2O — CID 118360222

IUPAC17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc2-c2cc3c4ccccc4c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3c3cccc1c23
InChIInChI=1S/C69H47FN2O/c1-69(2)60-34-19-32-54-58-43-64(72(48-27-13-6-14-28-48)67-56(45-23-9-4-10-24-45)39-46(40-62(67)70)44-21-7-3-8-22-44)52-30-16-15-29-50(52)57(58)42-59(66(54)60)51-38-37-49(41-61(51)69)71(47-25-11-5-12-26-47)63-35-20-33-55-53-31-17-18-36-65(53)73-68(55)63/h3-43H,1-2H3
InChIKeyURPFRYRTSHVELJ-UHFFFAOYSA-N
MW939.15 g/mol
LogP19.76
Rot. Bonds8

About 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine

17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (PubChem CID 118360222) has the molecular formula C69H47FN2O and a molecular weight of 939.15 g/mol. Its IUPAC name is 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.

Molecular Properties

Compound Name17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
PubChem CID118360222
Molecular FormulaC69H47FN2O
Molecular Weight939.15 g/mol
Exact Mass938.37
IUPAC Name17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine
SMILESCC1(C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc2-c2cc3c4ccccc4c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3c3cccc1c23
InChIInChI=1S/C69H47FN2O/c1-69(2)60-34-19-32-54-58-43-64(72(48-27-13-6-14-28-48)67-56(45-23-9-4-10-24-45)39-46(40-62(67)70)44-21-7-3-8-22-44)52-30-16-15-29-50(52)57(58)42-59(66(54)60)51-38-37-49(41-61(51)69)71(47-25-11-5-12-26-47)63-35-20-33-55-53-31-17-18-36-65(53)73-68(55)63/h3-43H,1-2H3
InChIKeyURPFRYRTSHVELJ-UHFFFAOYSA-N
XLogP19.76
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500939.15
LogP ≤ 519.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The IUPAC name of 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine (CID 118360222) is 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine.
What is the SMILES notation for 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The canonical SMILES for 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is CC1(C)c2cc(N(c3ccccc3)c3cccc4c3oc3ccccc34)ccc2-c2cc3c4ccccc4c(N(c4ccccc4)c4c(F)cc(-c5ccccc5)cc4-c4ccccc4)cc3c3cccc1c23.
What is the InChIKey of 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
The InChIKey is URPFRYRTSHVELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H47FN2O/c1-69(2)60-34-19-32-54-58-43-64(72(48-27-13-6-14-28-48)67-56(45-23-9-4-10-24-45)39-46(40-62(67)70)44-21-7-3-8-22-44)52-30-16-15-29-50(52)57(58)42-59(66(54)60)51-38-37-49(41-61(51)69)71(47-25-11-5-12-26-47)63-35-20-33-55-53-31-17-18-36-65(53)73-68(55)63/h3-43H,1-2H3.
What are the key properties of 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine?
17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine has a molecular weight of 939.15 g/mol, XLogP of 19.76, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 17-N-dibenzofuran-4-yl-4-N-(2-fluoro-4,6-diphenylphenyl)-20,20-dimethyl-4-N,17-N-diphenylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaene-4,17-diamine is sourced from PubChem (CID 118360222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).