2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol

C39H56O — CID 166025891

IUPAC2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol
SMILESCC(C)=C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21
InChIInChI=1S/C39H56O/c1-23(2)33(31-21-26(38(9,10)11)22-32(35(31)40)39(12,13)14)34-29-19-24(36(3,4)5)15-17-27(29)28-18-16-25(20-30(28)34)37(6,7)8/h15-22,27-30,34,40H,1-14H3
InChIKeyBAQZKYXZMXSSGG-UHFFFAOYSA-N
MW540.88 g/mol
LogP10.96
Rot. Bonds2

About 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol

2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol (PubChem CID 166025891) has the molecular formula C39H56O and a molecular weight of 540.88 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol
PubChem CID166025891
Molecular FormulaC39H56O
Molecular Weight540.88 g/mol
Exact Mass540.43
IUPAC Name2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol
SMILESCC(C)=C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21
InChIInChI=1S/C39H56O/c1-23(2)33(31-21-26(38(9,10)11)22-32(35(31)40)39(12,13)14)34-29-19-24(36(3,4)5)15-17-27(29)28-18-16-25(20-30(28)34)37(6,7)8/h15-22,27-30,34,40H,1-14H3
InChIKeyBAQZKYXZMXSSGG-UHFFFAOYSA-N
XLogP10.96
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.88
LogP ≤ 510.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-9,9a-dihydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol
CID 166025892
2,4-ditert-butyl-6-[2-methyl-1-(2-phenyl-2,3,3a,7a-tetrahydro-1H-inden-1-yl)prop-1-enyl]phenol
CID 166025862
2-tert-butyl-6-[(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-diethylsilyl]-4-methylphenol;carbanide;titanium(3+)
CID 172523481
tris(3,5-ditert-butyl-2-hydroxybenzoic acid);iron
CID 164898882
3,5-ditert-butyl-2-hydroxybenzoic acid;hafnium
CID 88921612
CID 135046337
CID 135046337
CID 158661910
CID 158661910
2,4-ditert-butyl-6-(methylamino)phenol
CID 57470249
(4-tert-butylphenyl)-(3,5-ditert-butyl-2-hydroxyphenyl)methanone
CID 102497436
3,5-ditert-butyl-2-hydroxybenzoic acid;formamide;titanium
CID 174960919
3,5-ditert-butyl-N-[(1R,2R)-2-[(3,5-ditert-butyl-2-hydroxybenzoyl)amino]cyclohexyl]-2-hydroxybenzamide
CID 10952469
2,7-ditert-butyl-9-[2-(2-tert-butyl-7-methyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)ethyl]-4b,8a,9,9a-tetrahydro-4aH-fluorene
CID 59637812

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol?
The IUPAC name of 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol (CID 166025891) is 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol.
What is the SMILES notation for 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol?
The canonical SMILES for 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol is CC(C)=C(c1cc(C(C)(C)C)cc(C(C)(C)C)c1O)C1C2C=C(C(C)(C)C)C=CC2C2C=CC(C(C)(C)C)=CC21.
What is the InChIKey of 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol?
The InChIKey is BAQZKYXZMXSSGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56O/c1-23(2)33(31-21-26(38(9,10)11)22-32(35(31)40)39(12,13)14)34-29-19-24(36(3,4)5)15-17-27(29)28-18-16-25(20-30(28)34)37(6,7)8/h15-22,27-30,34,40H,1-14H3.
What are the key properties of 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol?
2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol has a molecular weight of 540.88 g/mol, XLogP of 10.96, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-ditert-butyl-6-[1-(2,7-ditert-butyl-4b,8a,9,9a-tetrahydro-4aH-fluoren-9-yl)-2-methylprop-1-enyl]phenol is sourced from PubChem (CID 166025891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).