2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine

C66H47BrFN3 — CID 140838804

IUPAC2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
SMILESCc1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4C)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4C)c3)c(Br)c2)ncc1-c1ccc(F)cc1
InChIInChI=1S/C66H47BrFN3/c1-42-34-46(64-20-10-12-32-69-64)24-29-53(42)58-17-7-4-14-55(58)49-37-50(56-15-5-8-18-59(56)54-30-25-47(35-43(54)2)65-21-11-13-33-70-65)39-51(38-49)57-16-6-9-19-60(57)61-31-26-48(40-63(61)67)66-36-44(3)62(41-71-66)45-22-27-52(68)28-23-45/h4-41H,1-3H3
InChIKeyUXKXNSZVELTONL-UHFFFAOYSA-N
MW981.02 g/mol
LogP18.37
Rot. Bonds10

About 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine

2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine (PubChem CID 140838804) has the molecular formula C66H47BrFN3 and a molecular weight of 981.02 g/mol. Its IUPAC name is 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine.

Molecular Properties

Compound Name2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
PubChem CID140838804
Molecular FormulaC66H47BrFN3
Molecular Weight981.02 g/mol
Exact Mass979.29
IUPAC Name2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine
SMILESCc1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4C)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4C)c3)c(Br)c2)ncc1-c1ccc(F)cc1
InChIInChI=1S/C66H47BrFN3/c1-42-34-46(64-20-10-12-32-69-64)24-29-53(42)58-17-7-4-14-55(58)49-37-50(56-15-5-8-18-59(56)54-30-25-47(35-43(54)2)65-21-11-13-33-70-65)39-51(38-49)57-16-6-9-19-60(57)61-31-26-48(40-63(61)67)66-36-44(3)62(41-71-66)45-22-27-52(68)28-23-45/h4-41H,1-3H3
InChIKeyUXKXNSZVELTONL-UHFFFAOYSA-N
XLogP18.37
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500981.02
LogP ≤ 518.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1R,8S,10S)-3-bromo-11,11-dimethyl-10-(2-methylprop-2-enyl)-9-(quinolin-4-ylmethyl)-9-azatricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 118718011
Tris(2-(4-n-hexylphenyl)quinoline))iridium(III)
CID 101136485
2-(10-Bromoanthracen-9-yl)pyridine
CID 138593628
6,6'-(4'',6'-Di-tert-butyl-[1,1':3',1'':3'',1'''-quaterphenyl]-4',6''-diyl)bis(3-fluoropyridine)
CID 155908893
3-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)isoquinoline
CID 155908903
2-(4-(Tert-butyl)-2-(5-fluoropyridin-2-yl)-[1,1':4',1''-terphenyl]-2'-yl)-3-methylpyridine
CID 155908918
2-(4,4'-Di-tert-butyl-6'-(5-fluoropyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908927
6,6',6'',6'''-([1,1':3',1'':3'',1'''-Quaterphenyl]-2,2',2'',2'''-tetrayl)tetrakis(3-fluoropyridine)
CID 155908938
2,2'-(5,5'-Difluoro-4,4'-dimethyl-[1,1'-biphenyl]-2,2'-diyl)bis(3-methylpyridine)
CID 155908941
2-(2'-(5-Fluoropyridin-2-yl)-2''-(pyridin-2-yl)-[1,1':3',1''-terphenyl]-2-yl)-3-methylpyridine
CID 155908953
2-(4,4'-Di-tert-butyl-2'-(5-fluoropyridin-2-yl)-[1,1'-biphenyl]-2-yl)-3-fluoro-4-methylpyridine
CID 155908954
2-(4-Bromo-2'-(5-fluoropyridin-2-yl)-4'-(trimethylsilyl)-[1,1'-biphenyl]-2-yl)-3-methylpyridine
CID 155908956

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine?
The IUPAC name of 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine (CID 140838804) is 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine.
What is the SMILES notation for 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine?
The canonical SMILES for 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine is Cc1cc(-c2ccc(-c3ccccc3-c3cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4C)cc(-c4ccccc4-c4ccc(-c5ccccn5)cc4C)c3)c(Br)c2)ncc1-c1ccc(F)cc1.
What is the InChIKey of 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine?
The InChIKey is UXKXNSZVELTONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H47BrFN3/c1-42-34-46(64-20-10-12-32-69-64)24-29-53(42)58-17-7-4-14-55(58)49-37-50(56-15-5-8-18-59(56)54-30-25-47(35-43(54)2)65-21-11-13-33-70-65)39-51(38-49)57-16-6-9-19-60(57)61-31-26-48(40-63(61)67)66-36-44(3)62(41-71-66)45-22-27-52(68)28-23-45/h4-41H,1-3H3.
What are the key properties of 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine?
2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine has a molecular weight of 981.02 g/mol, XLogP of 18.37, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3,5-bis[2-(2-methyl-4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]-3-bromophenyl]-5-(4-fluorophenyl)-4-methylpyridine is sourced from PubChem (CID 140838804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).