5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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

C80H48F2N2O2S — CID 121260177

IUPAC5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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
SMILESFc1c(-c2ccccc2)cc(-c2ccccc2)cc1N(c1ccc2c(c1)sc1c3ccc(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)c4cccc5c4oc4ccccc45)cc3c3ccccc3c21)c1cccc2c1oc1ccccc12
InChIInChI=1S/C80H48F2N2O2S/c81-76-65(51-25-9-3-10-26-51)43-53(49-21-5-1-6-22-49)45-70(76)83(68-35-19-33-61-58-30-15-17-37-72(58)85-78(61)68)55-39-41-63-67(47-55)57-29-13-14-32-60(57)75-64-42-40-56(48-74(64)87-80(63)75)84(69-36-20-34-62-59-31-16-18-38-73(59)86-79(62)69)71-46-54(50-23-7-2-8-24-50)44-66(77(71)82)52-27-11-4-12-28-52/h1-48H
InChIKeyPJKZCJXUQPCTJI-UHFFFAOYSA-N
MW1139.34 g/mol
LogP24.05
Rot. Bonds10

About 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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

5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 121260177) has the molecular formula C80H48F2N2O2S and a molecular weight of 1139.34 g/mol. Its IUPAC name is 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 Name5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 CID121260177
Molecular FormulaC80H48F2N2O2S
Molecular Weight1139.34 g/mol
Exact Mass1138.34
IUPAC Name5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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
SMILESFc1c(-c2ccccc2)cc(-c2ccccc2)cc1N(c1ccc2c(c1)sc1c3ccc(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)c4cccc5c4oc4ccccc45)cc3c3ccccc3c21)c1cccc2c1oc1ccccc12
InChIInChI=1S/C80H48F2N2O2S/c81-76-65(51-25-9-3-10-26-51)43-53(49-21-5-1-6-22-49)45-70(76)83(68-35-19-33-61-58-30-15-17-37-72(58)85-78(61)68)55-39-41-63-67(47-55)57-29-13-14-32-60(57)75-64-42-40-56(48-74(64)87-80(63)75)84(69-36-20-34-62-59-31-16-18-38-73(59)86-79(62)69)71-46-54(50-23-7-2-8-24-50)44-66(77(71)82)52-27-11-4-12-28-52/h1-48H
InChIKeyPJKZCJXUQPCTJI-UHFFFAOYSA-N
XLogP24.05
TPSA32.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001139.34
LogP ≤ 524.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 121260177) is 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 Fc1c(-c2ccccc2)cc(-c2ccccc2)cc1N(c1ccc2c(c1)sc1c3ccc(N(c4cc(-c5ccccc5)cc(-c5ccccc5)c4F)c4cccc5c4oc4ccccc45)cc3c3ccccc3c21)c1cccc2c1oc1ccccc12.
What is the InChIKey of 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 PJKZCJXUQPCTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H48F2N2O2S/c81-76-65(51-25-9-3-10-26-51)43-53(49-21-5-1-6-22-49)45-70(76)83(68-35-19-33-61-58-30-15-17-37-72(58)85-78(61)68)55-39-41-63-67(47-55)57-29-13-14-32-60(57)75-64-42-40-56(48-74(64)87-80(63)75)84(69-36-20-34-62-59-31-16-18-38-73(59)86-79(62)69)71-46-54(50-23-7-2-8-24-50)44-66(77(71)82)52-27-11-4-12-28-52/h1-48H.
What are the key properties of 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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?
5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 1139.34 g/mol, XLogP of 24.05, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,18-N-di(dibenzofuran-4-yl)-5-N,18-N-bis(2-fluoro-3,5-diphenylphenyl)-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 121260177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).