18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine

C62H41FN2S — CID 121260128

IUPAC18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccccc5)cc4c4ccccc4c32)cc1
InChIInChI=1S/C62H41FN2S/c63-58-39-46(42-18-6-1-7-19-42)38-56(44-20-8-2-9-21-44)61(58)65(49-26-14-5-15-27-49)50-33-30-43(31-34-50)45-32-36-55-59(40-45)66-62-54-37-35-51(41-57(54)52-28-16-17-29-53(52)60(55)62)64(47-22-10-3-11-23-47)48-24-12-4-13-25-48/h1-41H
InChIKeyBIDFLAMDZACYPI-UHFFFAOYSA-N
MW865.09 g/mol
LogP18.44
Rot. Bonds9

About 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine

18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine (PubChem CID 121260128) has the molecular formula C62H41FN2S and a molecular weight of 865.09 g/mol. Its IUPAC name is 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine.

Molecular Properties

Compound Name18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine
PubChem CID121260128
Molecular FormulaC62H41FN2S
Molecular Weight865.09 g/mol
Exact Mass864.30
IUPAC Name18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccccc5)cc4c4ccccc4c32)cc1
InChIInChI=1S/C62H41FN2S/c63-58-39-46(42-18-6-1-7-19-42)38-56(44-20-8-2-9-21-44)61(58)65(49-26-14-5-15-27-49)50-33-30-43(31-34-50)45-32-36-55-59(40-45)66-62-54-37-35-51(41-57(54)52-28-16-17-29-53(52)60(55)62)64(47-22-10-3-11-23-47)48-24-12-4-13-25-48/h1-41H
InChIKeyBIDFLAMDZACYPI-UHFFFAOYSA-N
XLogP18.44
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.09
LogP ≤ 518.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine?
The IUPAC name of 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine (CID 121260128) is 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine.
What is the SMILES notation for 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine?
The canonical SMILES for 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc(-c2ccc3c(c2)sc2c4ccc(N(c5ccccc5)c5ccccc5)cc4c4ccccc4c32)cc1.
What is the InChIKey of 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine?
The InChIKey is BIDFLAMDZACYPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H41FN2S/c63-58-39-46(42-18-6-1-7-19-42)38-56(44-20-8-2-9-21-44)61(58)65(49-26-14-5-15-27-49)50-33-30-43(31-34-50)45-32-36-55-59(40-45)66-62-54-37-35-51(41-57(54)52-28-16-17-29-53(52)60(55)62)64(47-22-10-3-11-23-47)48-24-12-4-13-25-48/h1-41H.
What are the key properties of 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine?
18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine has a molecular weight of 865.09 g/mol, XLogP of 18.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[4-(N-(2-fluoro-4,6-diphenylphenyl)anilino)phenyl]-N,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-decaen-5-amine is sourced from PubChem (CID 121260128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).