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-phenyldibenzofuran-4-amine

C68H43FN2OS — CID 121260211

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-phenyldibenzofuran-4-amine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)sc1c3ccc(-c4ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc4)cc3c3ccccc3c21
InChIInChI=1S/C68H43FN2OS/c69-61-42-48(44-18-5-1-6-19-44)41-59(46-20-7-2-8-21-46)66(61)71(50-24-11-4-12-25-50)52-37-39-58-64(43-52)73-68-57-38-34-47(40-60(57)53-26-13-14-28-55(53)65(58)68)45-32-35-51(36-33-45)70(49-22-9-3-10-23-49)62-30-17-29-56-54-27-15-16-31-63(54)72-67(56)62/h1-43H
InChIKeyVQCQGOBTAHMXBC-UHFFFAOYSA-N
MW955.17 g/mol
LogP20.34
Rot. Bonds9

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-phenyldibenzofuran-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-phenyldibenzofuran-4-amine (PubChem CID 121260211) has the molecular formula C68H43FN2OS and a molecular weight of 955.17 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-phenyldibenzofuran-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-phenyldibenzofuran-4-amine
PubChem CID121260211
Molecular FormulaC68H43FN2OS
Molecular Weight955.17 g/mol
Exact Mass954.31
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-phenyldibenzofuran-4-amine
SMILESFc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)sc1c3ccc(-c4ccc(N(c5ccccc5)c5cccc6c5oc5ccccc56)cc4)cc3c3ccccc3c21
InChIInChI=1S/C68H43FN2OS/c69-61-42-48(44-18-5-1-6-19-44)41-59(46-20-7-2-8-21-46)66(61)71(50-24-11-4-12-25-50)52-37-39-58-64(43-52)73-68-57-38-34-47(40-60(57)53-26-13-14-28-55(53)65(58)68)45-32-35-51(36-33-45)70(49-22-9-3-10-23-49)62-30-17-29-56-54-27-15-16-31-63(54)72-67(56)62/h1-43H
InChIKeyVQCQGOBTAHMXBC-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 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-phenyldibenzofuran-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-phenyldibenzofuran-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-phenyldibenzofuran-4-amine (CID 121260211) 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-phenyldibenzofuran-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-phenyldibenzofuran-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-phenyldibenzofuran-4-amine is Fc1cc(-c2ccccc2)cc(-c2ccccc2)c1N(c1ccccc1)c1ccc2c(c1)sc1c3ccc(-c4ccc(N(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-phenyldibenzofuran-4-amine?
The InChIKey is VQCQGOBTAHMXBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43FN2OS/c69-61-42-48(44-18-5-1-6-19-44)41-59(46-20-7-2-8-21-46)66(61)71(50-24-11-4-12-25-50)52-37-39-58-64(43-52)73-68-57-38-34-47(40-60(57)53-26-13-14-28-55(53)65(58)68)45-32-35-51(36-33-45)70(49-22-9-3-10-23-49)62-30-17-29-56-54-27-15-16-31-63(54)72-67(56)62/h1-43H.
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-phenyldibenzofuran-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-phenyldibenzofuran-4-amine 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 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-phenyldibenzofuran-4-amine is sourced from PubChem (CID 121260211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).