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

C52H48O6 — CID 90394301

IUPAC4-[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
SMILESCC(C)Cc1cc2ccc3ccc(-c4ccc5c(c4)C(CCc4cc(CO)c(O)c(CO)c4)(Cc4cc(CO)c(O)c(CO)c4)c4ccccc4-5)c4ccc(c1)c2c34
InChIInChI=1S/C52H48O6/c1-30(2)17-32-20-36-8-7-34-9-12-42(45-14-11-37(21-32)48(36)49(34)45)35-10-13-44-43-5-3-4-6-46(43)52(47(44)24-35,25-33-22-40(28-55)51(58)41(23-33)29-56)16-15-31-18-38(26-53)50(57)39(19-31)27-54/h3-14,18-24,30,53-58H,15-17,25-29H2,1-2H3
InChIKeyVYHRDWHRHGMEDR-UHFFFAOYSA-N
MW768.95 g/mol
LogP9.97
Rot. Bonds12

About 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

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 (PubChem CID 90394301) has the molecular formula C52H48O6 and a molecular weight of 768.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID90394301
Molecular FormulaC52H48O6
Molecular Weight768.95 g/mol
Exact Mass768.35
IUPAC Name4-[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
SMILESCC(C)Cc1cc2ccc3ccc(-c4ccc5c(c4)C(CCc4cc(CO)c(O)c(CO)c4)(Cc4cc(CO)c(O)c(CO)c4)c4ccccc4-5)c4ccc(c1)c2c34
InChIInChI=1S/C52H48O6/c1-30(2)17-32-20-36-8-7-34-9-12-42(45-14-11-37(21-32)48(36)49(34)45)35-10-13-44-43-5-3-4-6-46(43)52(47(44)24-35,25-33-22-40(28-55)51(58)41(23-33)29-56)16-15-31-18-38(26-53)50(57)39(19-31)27-54/h3-14,18-24,30,53-58H,15-17,25-29H2,1-2H3
InChIKeyVYHRDWHRHGMEDR-UHFFFAOYSA-N
XLogP9.97
TPSA121.38 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500768.95
LogP ≤ 59.97
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[7-[7-(9,9-dimethylfluoren-2-yl)-6-(3,4-dimethylphenyl)naphthalen-2-yl]-6-(3,4-dimethylphenyl)naphthalen-2-yl]-7-(2-methylpropyl)pyrene
CID 123352442
3-[9-(hydroxymethyl)-2-pyren-1-ylfluoren-9-yl]propan-1-ol
CID 90394313
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
4-[9,9-bis(2-phenylethyl)-7-pyren-4-ylfluoren-2-yl]pyrene
CID 166060127
2-tert-butyl-4-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-7-(2-methylpropyl)pyrene
CID 59254091
4-[2-[2-[9,9-dimethyl-7-(7,9,9-trimethylfluoren-2-yl)fluoren-2-yl]-9-methylfluoren-9-yl]ethyl]-2,6-bis(hydroxymethyl)phenol
CID 121474151
4-[2-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]-9-(4-hydroxybutyl)fluoren-9-yl]butan-1-ol
CID 90400378
3-[9,9-diethyl-7-(2-methylpropyl)fluoren-2-yl]fluoranthene
CID 123517228
3-[9,9-dimethyl-3-(2-methylpropyl)-7-naphthalen-1-ylfluoren-2-yl]benzo[c]phenanthrene
CID 123679036
6,6,12,12-tetramethyl-2-[6-(4-naphthalen-1-ylphenyl)pyren-1-yl]indeno[1,2-b]fluorene
CID 59390161
tris(1-(9,9-dimethyl-7-naphthalen-1-ylfluoren-2-yl)pyrene);tris(1-(9,9-dimethyl-7-naphthalen-2-ylfluoren-2-yl)pyrene)
CID 159354982
1-[9-ethyl-7-(9-ethyl-9-methylfluoren-2-yl)-9-methylfluoren-2-yl]pyrene
CID 123656103

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)Cc1cc2ccc3ccc(-c4ccc5c(c4)C(CCc4cc(CO)c(O)c(CO)c4)(Cc4cc(CO)c(O)c(CO)c4)c4ccccc4-5)c4ccc(c1)c2c34.
What is the InChIKey of 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?
The InChIKey is VYHRDWHRHGMEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H48O6/c1-30(2)17-32-20-36-8-7-34-9-12-42(45-14-11-37(21-32)48(36)49(34)45)35-10-13-44-43-5-3-4-6-46(43)52(47(44)24-35,25-33-22-40(28-55)51(58)41(23-33)29-56)16-15-31-18-38(26-53)50(57)39(19-31)27-54/h3-14,18-24,30,53-58H,15-17,25-29H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 768.95 g/mol, XLogP of 9.97, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90394301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).