18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-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

C74H47FN2OS — CID 121260059

IUPAC18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-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(c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc3sc21)c1ccccc1-c1ccccc1
InChIInChI=1S/C74H47FN2OS/c75-65-45-52(48-22-5-1-6-23-48)44-63(51-28-11-4-12-29-51)72(65)77(67-37-19-16-31-56(67)50-26-9-3-10-27-50)53-40-42-61-64(46-53)57-32-13-14-34-59(57)71-62-43-41-54(47-70(62)79-74(61)71)76(66-36-18-15-30-55(66)49-24-7-2-8-25-49)68-38-21-35-60-58-33-17-20-39-69(58)78-73(60)68/h1-47H
InChIKeyZMJCQJQDIHXAJV-UHFFFAOYSA-N
MW1031.27 g/mol
LogP22.01
Rot. Bonds10

About 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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 121260059) has the molecular formula C74H47FN2OS and a molecular weight of 1031.27 g/mol. Its IUPAC name is 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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 CID121260059
Molecular FormulaC74H47FN2OS
Molecular Weight1031.27 g/mol
Exact Mass1030.34
IUPAC Name18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-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(c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc3sc21)c1ccccc1-c1ccccc1
InChIInChI=1S/C74H47FN2OS/c75-65-45-52(48-22-5-1-6-23-48)44-63(51-28-11-4-12-29-51)72(65)77(67-37-19-16-31-56(67)50-26-9-3-10-27-50)53-40-42-61-64(46-53)57-32-13-14-34-59(57)71-62-43-41-54(47-70(62)79-74(61)71)76(66-36-18-15-30-55(66)49-24-7-2-8-25-49)68-38-21-35-60-58-33-17-20-39-69(58)78-73(60)68/h1-47H
InChIKeyZMJCQJQDIHXAJV-UHFFFAOYSA-N
XLogP22.01
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.27
LogP ≤ 522.01
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-bis(2-phenylphenyl)-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

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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-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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 121260059) is 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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(c1ccc2c(c1)c1ccccc1c1c3ccc(N(c4ccccc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc3sc21)c1ccccc1-c1ccccc1.
What is the InChIKey of 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-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 ZMJCQJQDIHXAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H47FN2OS/c75-65-45-52(48-22-5-1-6-23-48)44-63(51-28-11-4-12-29-51)72(65)77(67-37-19-16-31-56(67)50-26-9-3-10-27-50)53-40-42-61-64(46-53)57-32-13-14-34-59(57)71-62-43-41-54(47-70(62)79-74(61)71)76(66-36-18-15-30-55(66)49-24-7-2-8-25-49)68-38-21-35-60-58-33-17-20-39-69(58)78-73(60)68/h1-47H.
What are the key properties of 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-5-N,18-N-bis(2-phenylphenyl)-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-bis(2-phenylphenyl)-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 1031.27 g/mol, XLogP of 22.01, 10 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-bis(2-phenylphenyl)-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 121260059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).