2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol

C54H46FN3O — CID 176614296

IUPAC2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(-c4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)ccn4)c3)nc(-c3ccc(F)cc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C54H46FN3O/c1-53(2,3)39-27-37(28-40(32-39)54(4,5)6)38-30-48(57-49(31-38)46-23-22-41(55)33-51(46)59)36-15-12-14-35(26-36)47-29-34(24-25-56-47)43-19-13-20-45-44-18-10-11-21-50(44)58(52(43)45)42-16-8-7-9-17-42/h7-33,59H,1-6H3
InChIKeyBWUKPSRDBAXGBS-UHFFFAOYSA-N
MW771.98 g/mol
LogP14.35
Rot. Bonds6

About 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol

2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol (PubChem CID 176614296) has the molecular formula C54H46FN3O and a molecular weight of 771.98 g/mol. Its IUPAC name is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol.

Molecular Properties

Compound Name2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol
PubChem CID176614296
Molecular FormulaC54H46FN3O
Molecular Weight771.98 g/mol
Exact Mass771.36
IUPAC Name2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol
SMILESCC(C)(C)c1cc(-c2cc(-c3cccc(-c4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)ccn4)c3)nc(-c3ccc(F)cc3O)c2)cc(C(C)(C)C)c1
InChIInChI=1S/C54H46FN3O/c1-53(2,3)39-27-37(28-40(32-39)54(4,5)6)38-30-48(57-49(31-38)46-23-22-41(55)33-51(46)59)36-15-12-14-35(26-36)47-29-34(24-25-56-47)43-19-13-20-45-44-18-10-11-21-50(44)58(52(43)45)42-16-8-7-9-17-42/h7-33,59H,1-6H3
InChIKeyBWUKPSRDBAXGBS-UHFFFAOYSA-N
XLogP14.35
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.98
LogP ≤ 514.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol with MolForge

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

Launch Full Analysis

Related Compounds

3-[3-(Diethylaminomethyl)-1-octylindol-5-yl]phenol
CID 72198181
4-[(Z)-5-hydroxy-2-phenyl-1-[1-(2-piperidin-1-ylethyl)indol-5-yl]pent-1-enyl]phenol;dihydrochloride
CID 162673910
Uvarindole B
CID 185373
3-[[(4-Hydroxy-9-methylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-methylcarbazol-4-ol
CID 46702394
9-Ethyl-3-[[(9-ethyl-4-hydroxycarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]carbazol-4-ol
CID 46702395
3-[[(4-Hydroxy-9-prop-2-enylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-prop-2-enylcarbazol-4-ol
CID 46702396
3-[[[4-Hydroxy-9-(3-methylbut-2-enyl)carbazol-3-yl]methyl-(pyridin-2-ylmethyl)amino]methyl]-9-(3-methylbut-2-enyl)carbazol-4-ol
CID 46702397
3-[[(2-Hydroxy-9-methylcarbazol-3-yl)methyl-(pyridin-2-ylmethyl)amino]methyl]-9-methylcarbazol-2-ol
CID 46704261
1-Benzyl-4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]indol-5-ol
CID 90681210
2-Methyl-4-[(1-methylindol-3-yl)methyl]phenol
CID 168289785
2-Methyl-4-[1-(1-methylindol-3-yl)cyclobutyl]phenol
CID 168294298
2-[[Bis(pyridin-2-ylmethyl)amino]methyl]-6-tert-butyl-4-fluorophenol
CID 91505249

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol?
The IUPAC name of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol (CID 176614296) is 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol.
What is the SMILES notation for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol?
The canonical SMILES for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol is CC(C)(C)c1cc(-c2cc(-c3cccc(-c4cc(-c5cccc6c7ccccc7n(-c7ccccc7)c56)ccn4)c3)nc(-c3ccc(F)cc3O)c2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol?
The InChIKey is BWUKPSRDBAXGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H46FN3O/c1-53(2,3)39-27-37(28-40(32-39)54(4,5)6)38-30-48(57-49(31-38)46-23-22-41(55)33-51(46)59)36-15-12-14-35(26-36)47-29-34(24-25-56-47)43-19-13-20-45-44-18-10-11-21-50(44)58(52(43)45)42-16-8-7-9-17-42/h7-33,59H,1-6H3.
What are the key properties of 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol?
2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol has a molecular weight of 771.98 g/mol, XLogP of 14.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-ditert-butylphenyl)-6-[3-[4-(9-phenylcarbazol-1-yl)-2-pyridinyl]phenyl]-2-pyridinyl]-5-fluorophenol is sourced from PubChem (CID 176614296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).