N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine

C74H47FN2OS — CID 121260151

IUPACN-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)sc1c3ccc(-c4ccc(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)cc4)cc3c3ccccc3c21
InChIInChI=1S/C74H47FN2OS/c75-66-46-53(48-20-5-1-6-21-48)45-64(51-24-9-3-10-25-51)72(66)76(54-26-11-4-12-27-54)56-41-43-63-70(47-56)79-74-62-42-38-52(44-65(62)58-29-13-14-31-60(58)71(63)74)49-36-39-55(40-37-49)77(67-33-17-15-28-57(67)50-22-7-2-8-23-50)68-34-19-32-61-59-30-16-18-35-69(59)78-73(61)68/h1-47H
InChIKeySPNGBWUCVXMNOI-UHFFFAOYSA-N
MW1031.27 g/mol
LogP22.01
Rot. Bonds10

About N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine

N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine (PubChem CID 121260151) has the molecular formula C74H47FN2OS and a molecular weight of 1031.27 g/mol. Its IUPAC name is N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine.

Molecular Properties

Compound NameN-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
PubChem CID121260151
Molecular FormulaC74H47FN2OS
Molecular Weight1031.27 g/mol
Exact Mass1030.34
IUPAC NameN-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)sc1c3ccc(-c4ccc(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)cc4)cc3c3ccccc3c21
InChIInChI=1S/C74H47FN2OS/c75-66-46-53(48-20-5-1-6-21-48)45-64(51-24-9-3-10-25-51)72(66)76(54-26-11-4-12-27-54)56-41-43-63-70(47-56)79-74-62-42-38-52(44-65(62)58-29-13-14-31-60(58)71(63)74)49-36-39-55(40-37-49)77(67-33-17-15-28-57(67)50-22-7-2-8-23-50)68-34-19-32-61-59-30-16-18-35-69(59)78-73(61)68/h1-47H
InChIKeySPNGBWUCVXMNOI-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine?
The IUPAC name of N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine (CID 121260151) is N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine.
What is the SMILES notation for N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine?
The canonical SMILES for N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)sc1c3ccc(-c4ccc(N(c5ccccc5-c5ccccc5)c5cccc6c5oc5ccccc56)cc4)cc3c3ccccc3c21.
What is the InChIKey of N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine?
The InChIKey is SPNGBWUCVXMNOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H47FN2OS/c75-66-46-53(48-20-5-1-6-21-48)45-64(51-24-9-3-10-25-51)72(66)76(54-26-11-4-12-27-54)56-41-43-63-70(47-56)79-74-62-42-38-52(44-65(62)58-29-13-14-31-60(58)71(63)74)49-36-39-55(40-37-49)77(67-33-17-15-28-57(67)50-22-7-2-8-23-50)68-34-19-32-61-59-30-16-18-35-69(59)78-73(61)68/h1-47H.
What are the key properties of N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine?
N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine 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 N-[4-[18-(N-(2-fluoro-4,6-diphenylphenyl)anilino)-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-yl]phenyl]-N-(2-phenylphenyl)dibenzofuran-4-amine is sourced from PubChem (CID 121260151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).