3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol

C53H48O — CID 90398118

IUPAC3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccc5c(c4)C(C)(C)c4cc(CCCO)ccc4-5)c4ccc(c1)c2c34
InChIInChI=1S/C53H48O/c1-51(2,3)36-26-34-17-22-41-43(32-15-20-39-37-12-8-9-13-45(37)52(4,5)47(39)28-32)30-44(42-23-18-35(27-36)49(34)50(41)42)33-16-21-40-38-19-14-31(11-10-24-54)25-46(38)53(6,7)48(40)29-33/h8-9,12-23,25-30,54H,10-11,24H2,1-7H3
InChIKeyWEKYBZRKRDSRLD-UHFFFAOYSA-N
MW700.97 g/mol
LogP13.75
Rot. Bonds5

About 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol

3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol (PubChem CID 90398118) has the molecular formula C53H48O and a molecular weight of 700.97 g/mol. Its IUPAC name is 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
PubChem CID90398118
Molecular FormulaC53H48O
Molecular Weight700.97 g/mol
Exact Mass700.37
IUPAC Name3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
SMILESCC(C)(C)c1cc2ccc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccc5c(c4)C(C)(C)c4cc(CCCO)ccc4-5)c4ccc(c1)c2c34
InChIInChI=1S/C53H48O/c1-51(2,3)36-26-34-17-22-41-43(32-15-20-39-37-12-8-9-13-45(37)52(4,5)47(39)28-32)30-44(42-23-18-35(27-36)49(34)50(41)42)33-16-21-40-38-19-14-31(11-10-24-54)25-46(38)53(6,7)48(40)29-33/h8-9,12-23,25-30,54H,10-11,24H2,1-7H3
InChIKeyWEKYBZRKRDSRLD-UHFFFAOYSA-N
XLogP13.75
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.97
LogP ≤ 513.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-[7-[7-tert-butyl-3-[7-(3-hydroxypropyl)-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol
CID 90400395
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-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]quinolizin-5-ium
CID 58028912
5-[7-(7-tert-butylpyren-1-yl)-9,9-dimethylfluoren-2-yl]benzo[c]phenanthrene
CID 58390243
3-(9,9-dimethylfluoren-2-yl)-1,6-diphenylpyrene
CID 123577752
17-tert-butyl-6-(9,9-dimethylfluoren-2-yl)-9,9-dimethylhexacyclo[13.6.2.02,10.03,8.012,22.019,23]tricosa-1(22),2(10),3(8),4,6,11,13,15,17,19(23),20-undecaene
CID 58402162
7-tert-butyl-1-[4-[7-[7-[4-(7-tert-butyl-3-methylpyren-1-yl)phenyl]-9,9-dimethylfluoren-2-yl]-9,9-dimethylfluoren-2-yl]phenyl]-3-methylpyrene
CID 123159815
7-tert-butyl-1-[7-(methoxymethyl)-9,9-dimethylfluoren-2-yl]pyrene
CID 90398149
tris(1-(7-tert-butyl-9,9-dimethylfluoren-2-yl)-7-methylpyrene);tris(1-(9,9-dimethylfluoren-2-yl)-7-methylpyrene)
CID 159712751
1,6-bis(9,9-dimethylfluoren-2-yl)-3-phenanthren-2-ylpyrene
CID 123865198
4-[3-[7-[6,8-bis[7-[(4-hydroxyphenyl)methyl]-9,9-dimethylfluoren-2-yl]-3-[7-[3-(4-hydroxyphenyl)propyl]-9,9-dimethylfluoren-2-yl]pyren-1-yl]-9,9-dimethylfluoren-2-yl]propyl]phenol
CID 90398140
7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]-3-methylpyrene;1-[4-(7-tert-butyl-9,9-dimethylfluoren-2-yl)phenyl]pyrene;7-tert-butyl-1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;2,7-ditert-butyl-4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;1-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene;4-[4-(9,9-dimethylfluoren-2-yl)phenyl]pyrene
CID 162218969

Frequently Asked Questions

What is the IUPAC name of 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol?
The IUPAC name of 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol (CID 90398118) is 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol.
What is the SMILES notation for 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol?
The canonical SMILES for 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol is CC(C)(C)c1cc2ccc3c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccc5c(c4)C(C)(C)c4cc(CCCO)ccc4-5)c4ccc(c1)c2c34.
What is the InChIKey of 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol?
The InChIKey is WEKYBZRKRDSRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48O/c1-51(2,3)36-26-34-17-22-41-43(32-15-20-39-37-12-8-9-13-45(37)52(4,5)47(39)28-32)30-44(42-23-18-35(27-36)49(34)50(41)42)33-16-21-40-38-19-14-31(11-10-24-54)25-46(38)53(6,7)48(40)29-33/h8-9,12-23,25-30,54H,10-11,24H2,1-7H3.
What are the key properties of 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol?
3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol has a molecular weight of 700.97 g/mol, XLogP of 13.75, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[7-tert-butyl-3-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-9,9-dimethylfluoren-2-yl]propan-1-ol is sourced from PubChem (CID 90398118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).