18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

C62H39FN2OS — CID 121260031

IUPAC18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3sc21
InChIInChI=1S/C62H39FN2OS/c63-55-37-42(40-18-5-1-6-19-40)36-53(41-20-7-2-8-21-41)60(55)65(44-24-11-4-12-25-44)45-32-34-51-54(38-45)47-26-13-14-28-49(47)59-52-35-33-46(39-58(52)67-62(51)59)64(43-22-9-3-10-23-43)56-30-17-29-50-48-27-15-16-31-57(48)66-61(50)56/h1-39H
InChIKeyXYTDTHXUIWOQFF-UHFFFAOYSA-N
MW879.07 g/mol
LogP18.67
Rot. Bonds8

About 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine

18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (PubChem CID 121260031) has the molecular formula C62H39FN2OS and a molecular weight of 879.07 g/mol. Its IUPAC name is 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.

Molecular Properties

Compound Name18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
PubChem CID121260031
Molecular FormulaC62H39FN2OS
Molecular Weight879.07 g/mol
Exact Mass878.28
IUPAC Name18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3sc21
InChIInChI=1S/C62H39FN2OS/c63-55-37-42(40-18-5-1-6-19-40)36-53(41-20-7-2-8-21-41)60(55)65(44-24-11-4-12-25-44)45-32-34-51-54(38-45)47-26-13-14-28-49(47)59-52-35-33-46(39-58(52)67-62(51)59)64(43-22-9-3-10-23-43)56-30-17-29-50-48-27-15-16-31-57(48)66-61(50)56/h1-39H
InChIKeyXYTDTHXUIWOQFF-UHFFFAOYSA-N
XLogP18.67
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500879.07
LogP ≤ 518.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The IUPAC name of 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine (CID 121260031) is 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine.
What is the SMILES notation for 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The canonical SMILES for 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4)c4cccc5c4oc4ccccc45)cc3sc21.
What is the InChIKey of 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
The InChIKey is XYTDTHXUIWOQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H39FN2OS/c63-55-37-42(40-18-5-1-6-19-40)36-53(41-20-7-2-8-21-41)60(55)65(44-24-11-4-12-25-44)45-32-34-51-54(38-45)47-26-13-14-28-49(47)59-52-35-33-46(39-58(52)67-62(51)59)64(43-22-9-3-10-23-43)56-30-17-29-50-48-27-15-16-31-57(48)66-61(50)56/h1-39H.
What are the key properties of 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine?
18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine has a molecular weight of 879.07 g/mol, XLogP of 18.67, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-diphenyl-21-thiapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2(7),3,5,8,10,12,15(20),16,18-decaene-5,18-diamine is sourced from PubChem (CID 121260031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).