3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol

C71H80N2O4 — CID 143133740

IUPAC3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol
SMILESCC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.Cc1ccc(O)c(-c2ccccc2OC(C)C[C@@H](C)Oc2ccccc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1
InChIInChI=1S/C51H55NO4.C20H25N/c1-31-19-24-46(53)41(25-31)37-15-11-13-17-47(37)55-33(3)28-34(4)56-48-18-14-12-16-38(48)42-26-32(2)27-45(49(42)54)52-43-22-20-35(50(5,6)7)29-39(43)40-30-36(51(8,9)10)21-23-44(40)52;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h11-27,29-30,33-34,53-54H,28H2,1-10H3;7-12,21H,1-6H3/t33?,34-;/m1./s1
InChIKeyRUUOYGRZGHOOOQ-XWYVMIOLSA-N
MW1025.43 g/mol
LogP19.28
Rot. Bonds9

About 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol

3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol (PubChem CID 143133740) has the molecular formula C71H80N2O4 and a molecular weight of 1025.43 g/mol. Its IUPAC name is 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol.

Molecular Properties

Compound Name3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol
PubChem CID143133740
Molecular FormulaC71H80N2O4
Molecular Weight1025.43 g/mol
Exact Mass1024.61
IUPAC Name3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol
SMILESCC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.Cc1ccc(O)c(-c2ccccc2OC(C)C[C@@H](C)Oc2ccccc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1
InChIInChI=1S/C51H55NO4.C20H25N/c1-31-19-24-46(53)41(25-31)37-15-11-13-17-47(37)55-33(3)28-34(4)56-48-18-14-12-16-38(48)42-26-32(2)27-45(49(42)54)52-43-22-20-35(50(5,6)7)29-39(43)40-30-36(51(8,9)10)21-23-44(40)52;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h11-27,29-30,33-34,53-54H,28H2,1-10H3;7-12,21H,1-6H3/t33?,34-;/m1./s1
InChIKeyRUUOYGRZGHOOOQ-XWYVMIOLSA-N
XLogP19.28
TPSA79.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.43
LogP ≤ 519.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol
CID 143133741
2-carbazol-9-yl-6-[2-[(2R)-4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol
CID 58649310
2-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-6-[2-[(2R)-4-[2-[3-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-hydroxy-5-methylphenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol
CID 58649365
2-carbazol-9-yl-6-[2-[4-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]-2,4-dimethylpentan-2-yl]oxyphenyl]-4-methylphenol
CID 21030294
2-carbazol-9-yl-6-[2-[(2S,4S)-4-[[3-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-2-pyridinyl]oxy]pentan-2-yl]oxy-3-pyridinyl]-4-methylphenol
CID 147481920
1-bromo-2-[(2S,4S)-4-(2-bromophenoxy)pentan-2-yl]oxybenzene;butane;chlorozinc(1+);2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2S,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol;3,6-ditert-butyl-9-[3-[2-[(2S,4S)-4-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-(methoxymethoxy)-5-methylphenyl]phenoxy]pentan-2-yl]oxyphenyl]-2-(methoxymethoxy)-5-methylphenyl]carbazole;3,6-ditert-butyl-9-[2-(methoxymethoxy)-5-methylbenzene-3-id-1-yl]-9H-fluorene;3,6-ditert-butyl-9-[2-(methoxymethoxy)-5-methylphenyl]-9H-fluorene;palladium;platinum;hydrochloride
CID 157167141
2-[5-chloro-2-[3-[4-chloro-2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]phenoxy]propoxy]phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-methylphenol
CID 166033725
2-(1-adamantyl)-6-[2-[(2R,4S)-4-[2-[3-(1-adamantyl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]phenoxy]pentan-2-yl]oxyphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;4-tert-butyl-2-[2-[(1S,3R)-3-[2-[5-tert-butyl-3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxyphenyl]-4-fluorophenoxy]cyclohexyl]oxy-5-fluorophenyl]-6-(3,6-ditert-butylcarbazol-9-yl)phenol;carbanide;2-carbazol-9-yl-6-[2-[(2S,5R)-5-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)-4-fluorophenoxy]hexan-2-yl]oxy-5-fluorophenyl]-4-methylphenol;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(1S)-1-[[(1S)-1-[2-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-(2,4,4-trimethylpentan-2-yl)phenyl]-4-methoxyphenoxy]ethyl]-dimethylsilyl]ethoxy]-5-methylphenyl]-4-(2,4,4-trimethylpentan-2-yl)phenol;tetrakis(zirconium(2+))
CID 158852154
2-[5-tert-butyl-3-[3-(3,6-ditert-butylcarbazol-9-yl)-2-hydroxy-5-methylphenyl]-2-(2-ethoxyethoxy)phenyl]-6-(3,6-ditert-butylcarbazol-9-yl)-4-methylphenol
CID 138655106
3,6-ditert-butyl-9-[6-(3-tert-butyl-6-methylcarbazol-9-yl)-9H-carbazol-3-yl]carbazole
CID 153353487
2-carbazol-9-yl-6-[2-[3-[2-(3-carbazol-9-yl-2-hydroxy-5-methylphenyl)phenoxy]propoxy]phenyl]-4-methylphenol;hafnium(4+);chloride
CID 24826473
4-tert-butyl-2-[2-[3-[2-(5-tert-butyl-3-carbazol-9-yl-2-hydroxyphenyl)-4-methylphenoxy]propoxy]-5-methylphenyl]-6-carbazol-9-ylphenol
CID 122648865

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol?
The IUPAC name of 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol (CID 143133740) is 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol.
What is the SMILES notation for 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol?
The canonical SMILES for 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol is CC(C)(C)c1ccc2[nH]c3ccc(C(C)(C)C)cc3c2c1.Cc1ccc(O)c(-c2ccccc2OC(C)C[C@@H](C)Oc2ccccc2-c2cc(C)cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)c2O)c1.
What is the InChIKey of 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol?
The InChIKey is RUUOYGRZGHOOOQ-XWYVMIOLSA-N. The full InChI is InChI=1S/C51H55NO4.C20H25N/c1-31-19-24-46(53)41(25-31)37-15-11-13-17-47(37)55-33(3)28-34(4)56-48-18-14-12-16-38(48)42-26-32(2)27-45(49(42)54)52-43-22-20-35(50(5,6)7)29-39(43)40-30-36(51(8,9)10)21-23-44(40)52;1-19(2,3)13-7-9-17-15(11-13)16-12-14(20(4,5)6)8-10-18(16)21-17/h11-27,29-30,33-34,53-54H,28H2,1-10H3;7-12,21H,1-6H3/t33?,34-;/m1./s1.
What are the key properties of 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol?
3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol has a molecular weight of 1025.43 g/mol, XLogP of 19.28, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-ditert-butyl-9H-carbazole;2-(3,6-ditert-butylcarbazol-9-yl)-6-[2-[(2R)-4-[2-(2-hydroxy-5-methylphenyl)phenoxy]pentan-2-yl]oxyphenyl]-4-methylphenol is sourced from PubChem (CID 143133740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).