4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol

C73H66O8 — CID 118652648

IUPAC4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOc4cc(CO)c(O)c(CO)c4)(COc4cc(CO)c(O)c(CO)c4)c4cc(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)ccc4-5)c4ccc(c1)c2c34
InChIInChI=1S/C73H66O8/c1-71(2,3)53-26-45-10-8-41-12-18-57(61-22-16-47(28-53)65(45)67(41)61)43-14-20-59-60-21-15-44(58-19-13-42-9-11-46-27-54(72(4,5)6)29-48-17-23-62(58)68(42)66(46)48)35-64(60)73(63(59)34-43,40-81-56-32-51(38-76)70(79)52(33-56)39-77)24-7-25-80-55-30-49(36-74)69(78)50(31-55)37-75/h8-23,26-35,74-79H,7,24-25,36-40H2,1-6H3
InChIKeyWCOCCGLQBPHIQL-UHFFFAOYSA-N
MW1071.32 g/mol
LogP16.00
Rot. Bonds14

About 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol

4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol (PubChem CID 118652648) has the molecular formula C73H66O8 and a molecular weight of 1071.32 g/mol. Its IUPAC name is 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol
PubChem CID118652648
Molecular FormulaC73H66O8
Molecular Weight1071.32 g/mol
Exact Mass1070.48
IUPAC Name4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol
SMILESCC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOc4cc(CO)c(O)c(CO)c4)(COc4cc(CO)c(O)c(CO)c4)c4cc(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)ccc4-5)c4ccc(c1)c2c34
InChIInChI=1S/C73H66O8/c1-71(2,3)53-26-45-10-8-41-12-18-57(61-22-16-47(28-53)65(45)67(41)61)43-14-20-59-60-21-15-44(58-19-13-42-9-11-46-27-54(72(4,5)6)29-48-17-23-62(58)68(42)66(46)48)35-64(60)73(63(59)34-43,40-81-56-32-51(38-76)70(79)52(33-56)39-77)24-7-25-80-55-30-49(36-74)69(78)50(31-55)37-75/h8-23,26-35,74-79H,7,24-25,36-40H2,1-6H3
InChIKeyWCOCCGLQBPHIQL-UHFFFAOYSA-N
XLogP16.00
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001071.32
LogP ≤ 516.00
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
CID 118652630
4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol
CID 90400378
2-[3-[2-(7-tert-butylpyren-1-yl)-9-(oxiran-2-ylmethoxymethyl)fluoren-9-yl]propoxymethyl]oxirane
CID 118652623
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
3-[2,7-bis(7-tert-butylpyren-1-yl)-9-ethenylfluoren-9-yl]propane-1-thiol
CID 90400374
4-[2-[9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenyl]methyl]-2-[7-(2-methylpropyl)pyren-1-yl]fluoren-9-yl]ethyl]-2,6-bis(hydroxymethyl)phenol
CID 90394301
4-[2-[2-[9,9-dimethyl-7-(7,9,9-trimethylfluoren-2-yl)fluoren-2-yl]-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]ethoxy]-2,6-bis(hydroxymethyl)phenol
CID 90394303
1-[7-(7-tert-butyl-9,9-diethylfluoren-2-yl)-9,9-diethylfluoren-2-yl]pyrene
CID 123355674
7-tert-butyl-1-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]pyrene;7-tert-butyl-1-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]pyrene;1-[7-[7-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]-7-methylpyrene
CID 158674016
5-[2-(7-tert-butylpyren-1-yl)-7-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-9-(5-prop-2-enoyloxypentyl)fluoren-9-yl]pentyl prop-2-enoate
CID 134419475
7-tert-butyl-1-(6-phenanthren-1-ylnaphthalen-2-yl)pyrene
CID 59629654
7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene
CID 90398149

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol?
The IUPAC name of 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol (CID 118652648) is 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol.
What is the SMILES notation for 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol?
The canonical SMILES for 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol is CC(C)(C)c1cc2ccc3ccc(-c4ccc5c(c4)C(CCCOc4cc(CO)c(O)c(CO)c4)(COc4cc(CO)c(O)c(CO)c4)c4cc(-c6ccc7ccc8cc(C(C)(C)C)cc9ccc6c7c89)ccc4-5)c4ccc(c1)c2c34.
What is the InChIKey of 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol?
The InChIKey is WCOCCGLQBPHIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H66O8/c1-71(2,3)53-26-45-10-8-41-12-18-57(61-22-16-47(28-53)65(45)67(41)61)43-14-20-59-60-21-15-44(58-19-13-42-9-11-46-27-54(72(4,5)6)29-48-17-23-62(58)68(42)66(46)48)35-64(60)73(63(59)34-43,40-81-56-32-51(38-76)70(79)52(33-56)39-77)24-7-25-80-55-30-49(36-74)69(78)50(31-55)37-75/h8-23,26-35,74-79H,7,24-25,36-40H2,1-6H3.
What are the key properties of 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol?
4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol has a molecular weight of 1071.32 g/mol, XLogP of 16.00, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2,7-bis(7-tert-butylpyren-1-yl)-9-[[4-hydroxy-3,5-bis(hydroxymethyl)phenoxy]methyl]fluoren-9-yl]propoxy]-2,6-bis(hydroxymethyl)phenol is sourced from PubChem (CID 118652648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).