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

C68H43FN2OS — CID 121260099

IUPAC18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-18-N-phenyl-5-N-(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)c4cccc5c4oc4ccccc45)cc3sc21)c1ccccc1-c1ccccc1
InChIInChI=1S/C68H43FN2OS/c69-60-41-47(44-20-5-1-6-21-44)40-58(46-24-9-3-10-25-46)66(60)71(61-33-17-15-28-51(61)45-22-7-2-8-23-45)49-36-38-56-59(42-49)52-29-13-14-31-54(52)65-57-39-37-50(43-64(57)73-68(56)65)70(48-26-11-4-12-27-48)62-34-19-32-55-53-30-16-18-35-63(53)72-67(55)62/h1-43H
InChIKeyDUNFNBJIUUOCLZ-UHFFFAOYSA-N
MW955.17 g/mol
LogP20.34
Rot. Bonds9

About 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-18-N-phenyl-5-N-(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)-18-N-phenyl-5-N-(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 121260099) has the molecular formula C68H43FN2OS and a molecular weight of 955.17 g/mol. Its IUPAC name is 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-18-N-phenyl-5-N-(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)-18-N-phenyl-5-N-(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 CID121260099
Molecular FormulaC68H43FN2OS
Molecular Weight955.17 g/mol
Exact Mass954.31
IUPAC Name18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-18-N-phenyl-5-N-(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)c4cccc5c4oc4ccccc45)cc3sc21)c1ccccc1-c1ccccc1
InChIInChI=1S/C68H43FN2OS/c69-60-41-47(44-20-5-1-6-21-44)40-58(46-24-9-3-10-25-46)66(60)71(61-33-17-15-28-51(61)45-22-7-2-8-23-45)49-36-38-56-59(42-49)52-29-13-14-31-54(52)65-57-39-37-50(43-64(57)73-68(56)65)70(48-26-11-4-12-27-48)62-34-19-32-55-53-30-16-18-35-63(53)72-67(55)62/h1-43H
InChIKeyDUNFNBJIUUOCLZ-UHFFFAOYSA-N
XLogP20.34
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.17
LogP ≤ 520.34
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)-18-N-phenyl-5-N-(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)-18-N-phenyl-5-N-(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)-18-N-phenyl-5-N-(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 121260099) is 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-18-N-phenyl-5-N-(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)-18-N-phenyl-5-N-(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)-18-N-phenyl-5-N-(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)c4cccc5c4oc4ccccc45)cc3sc21)c1ccccc1-c1ccccc1.
What is the InChIKey of 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-18-N-phenyl-5-N-(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 DUNFNBJIUUOCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43FN2OS/c69-60-41-47(44-20-5-1-6-21-44)40-58(46-24-9-3-10-25-46)66(60)71(61-33-17-15-28-51(61)45-22-7-2-8-23-45)49-36-38-56-59(42-49)52-29-13-14-31-54(52)65-57-39-37-50(43-64(57)73-68(56)65)70(48-26-11-4-12-27-48)62-34-19-32-55-53-30-16-18-35-63(53)72-67(55)62/h1-43H.
What are the key properties of 18-N-dibenzofuran-4-yl-5-N-(2-fluoro-4,6-diphenylphenyl)-18-N-phenyl-5-N-(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)-18-N-phenyl-5-N-(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 955.17 g/mol, XLogP of 20.34, 9 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)-18-N-phenyl-5-N-(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 121260099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).