2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol

C73H82F2N4O2 — CID 159673776

IUPAC2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol
SMILESCc1cc(-c2cc(F)ccc2N(C)[C@H](C)C[C@H](C)N(C)c2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C73H82F2N4O2/c1-42-31-58(68(80)66(33-42)78-62-25-19-46(70(5,6)7)36-52(62)53-37-47(71(8,9)10)20-26-63(53)78)56-40-50(74)23-29-60(56)76(17)44(3)35-45(4)77(18)61-30-24-51(75)41-57(61)59-32-43(2)34-67(69(59)81)79-64-27-21-48(72(11,12)13)38-54(64)55-39-49(73(14,15)16)22-28-65(55)79/h19-34,36-41,44-45,80-81H,35H2,1-18H3/t44-,45+
InChIKeyLQHYSPYBOYEBIL-XSSLUZHASA-N
MW1085.48 g/mol
LogP19.45
Rot. Bonds10

About 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol (PubChem CID 159673776) has the molecular formula C73H82F2N4O2 and a molecular weight of 1085.48 g/mol. Its IUPAC name is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol.

Molecular Properties

Compound Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol
PubChem CID159673776
Molecular FormulaC73H82F2N4O2
Molecular Weight1085.48 g/mol
Exact Mass1084.64
IUPAC Name2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol
SMILESCc1cc(-c2cc(F)ccc2N(C)[C@H](C)C[C@H](C)N(C)c2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1
InChIInChI=1S/C73H82F2N4O2/c1-42-31-58(68(80)66(33-42)78-62-25-19-46(70(5,6)7)36-52(62)53-37-47(71(8,9)10)20-26-63(53)78)56-40-50(74)23-29-60(56)76(17)44(3)35-45(4)77(18)61-30-24-51(75)41-57(61)59-32-43(2)34-67(69(59)81)79-64-27-21-48(72(11,12)13)38-54(64)55-39-49(73(14,15)16)22-28-65(55)79/h19-34,36-41,44-45,80-81H,35H2,1-18H3/t44-,45+
InChIKeyLQHYSPYBOYEBIL-XSSLUZHASA-N
XLogP19.45
TPSA56.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001085.48
LogP ≤ 519.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol with MolForge

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Related Compounds

3-(2,7-di-tert-butyl-9H-carbazol9-yl)-5'-fluoro-3'-methyl-5-(2,4,4trimethylpentan-2-yl)-[1,1'-biphenyl]2,2'-diol
CID 123572932
3-(2,7-di-tert-butyl-9H-carbazol-9-yl)5'-fluoro-5-(2,4,4-trimethylpentan-2-yl)[1,1'-biphenyl]-2,2'-diol
CID 138987021
9-Benzyl-1-[9-benzyl-2-hydroxy-3-methyl-7-(trifluoromethyl)carbazol-1-yl]-3-methyl-7-(trifluoromethyl)carbazol-2-ol
CID 134962064
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4,6-difluorophenoxy]propoxy]-3,5-difluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 58516562
2-[5-(2-Amino-5-carbazol-9-ylphenyl)-2,4-difluorophenyl]-4-carbazol-9-ylphenol
CID 59147031
2-(3,6-Ditert-butylcarbazol-9-yl)-3-[3-[2-(3,6-ditert-butylcarbazol-9-yl)-4-(3-fluorophenyl)-3-hydroxy-6-(2,4,4-trimethylpentan-2-yl)phenoxy]butoxy]-6-(3-fluorophenyl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148181
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxycyclopentyl]oxy-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148264
2-[3,6-Bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-6-[2-[3-[6-[3,6-bis(2,4,4-trimethylpentan-2-yl)carbazol-9-yl]-4-tert-butyl-2-(3-fluorophenyl)-1-hydroxycyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-tert-butylphenol
CID 87148292
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-fluorophenoxy]butoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148326
2-[6-[3-[2-(2,3-Difluorophenyl)-6-(3,6-diphenylcarbazol-9-yl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-2,3-difluorophenyl]-6-(3,6-diphenylcarbazol-9-yl)-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148357
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-1-hydroxy-2-[3-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-(trifluoromethyl)phenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148526
2-(3,6-Ditert-butylcarbazol-9-yl)-6-[2-[3-[6-(3,6-ditert-butylcarbazol-9-yl)-2-(3-fluorophenyl)-1-hydroxy-4-(2,4,4-trimethylpentan-2-yl)cyclohexa-2,4-dien-1-yl]oxypropoxy]-5-fluorophenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol
CID 87148569

Frequently Asked Questions

What is the IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol?
The IUPAC name of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol (CID 159673776) is 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol.
What is the SMILES notation for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol?
The canonical SMILES for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol is Cc1cc(-c2cc(F)ccc2N(C)[C@H](C)C[C@H](C)N(C)c2ccc(F)cc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c(O)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c1.
What is the InChIKey of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol?
The InChIKey is LQHYSPYBOYEBIL-XSSLUZHASA-N. The full InChI is InChI=1S/C73H82F2N4O2/c1-42-31-58(68(80)66(33-42)78-62-25-19-46(70(5,6)7)36-52(62)53-37-47(71(8,9)10)20-26-63(53)78)56-40-50(74)23-29-60(56)76(17)44(3)35-45(4)77(18)61-30-24-51(75)41-57(61)59-32-43(2)34-67(69(59)81)79-64-27-21-48(72(11,12)13)38-54(64)55-39-49(73(14,15)16)22-28-65(55)79/h19-34,36-41,44-45,80-81H,35H2,1-18H3/t44-,45+.
What are the key properties of 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol?
2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol has a molecular weight of 1085.48 g/mol, XLogP of 19.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[[(2R,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-4-fluoro-N-methylanilino]pentan-2-yl]-methylamino]-5-fluorophenyl]-4-methylphenol is sourced from PubChem (CID 159673776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).