(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol

C34H49NO2 — CID 177493837

IUPAC(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol
SMILESCC(C)(C)c1cc(C(O)c2ccc(C(O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[nH]2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H49NO2/c1-31(2,3)23-15-21(16-24(19-23)32(4,5)6)29(36)27-13-14-28(35-27)30(37)22-17-25(33(7,8)9)20-26(18-22)34(10,11)12/h13-20,29-30,35-37H,1-12H3
InChIKeyZLXVWAMWCNAMNE-UHFFFAOYSA-N
MW503.77 g/mol
LogP8.37
Rot. Bonds4

About (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol

(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol (PubChem CID 177493837) has the molecular formula C34H49NO2 and a molecular weight of 503.77 g/mol. Its IUPAC name is (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol.

Molecular Properties

Compound Name(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol
PubChem CID177493837
Molecular FormulaC34H49NO2
Molecular Weight503.77 g/mol
Exact Mass503.38
IUPAC Name(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol
SMILESCC(C)(C)c1cc(C(O)c2ccc(C(O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[nH]2)cc(C(C)(C)C)c1
InChIInChI=1S/C34H49NO2/c1-31(2,3)23-15-21(16-24(19-23)32(4,5)6)29(36)27-13-14-28(35-27)30(37)22-17-25(33(7,8)9)20-26(18-22)34(10,11)12/h13-20,29-30,35-37H,1-12H3
InChIKeyZLXVWAMWCNAMNE-UHFFFAOYSA-N
XLogP8.37
TPSA56.25 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.77
LogP ≤ 58.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol with MolForge

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Related Compounds

(4-tert-butylphenyl)-[5-[[5-[(4-tert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]-[4-(2-trimethylsilylethynyl)phenyl]methyl]-1H-pyrrol-2-yl]methanol
CID 10841868
1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170821080
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
CID 171871434
(R)-(4-tert-butylphenyl)-(4-fluorophenyl)methanol
CID 7146431
ethane;methane;1,3,5-tritert-butylbenzene
CID 144683024
1-(3,5-ditert-butylphenyl)ethyl-trimethylsilane
CID 174954142
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
(2R)-2-[bis(3,5-ditert-butylphenyl)methyl]pyrrolidine
CID 59628646
2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid
CID 141410423
1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea
CID 141407506
1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)benzene
CID 165377879

Frequently Asked Questions

What is the IUPAC name of (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol?
The IUPAC name of (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol (CID 177493837) is (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol.
What is the SMILES notation for (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol?
The canonical SMILES for (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol is CC(C)(C)c1cc(C(O)c2ccc(C(O)c3cc(C(C)(C)C)cc(C(C)(C)C)c3)[nH]2)cc(C(C)(C)C)c1.
What is the InChIKey of (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol?
The InChIKey is ZLXVWAMWCNAMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49NO2/c1-31(2,3)23-15-21(16-24(19-23)32(4,5)6)29(36)27-13-14-28(35-27)30(37)22-17-25(33(7,8)9)20-26(18-22)34(10,11)12/h13-20,29-30,35-37H,1-12H3.
What are the key properties of (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol?
(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol has a molecular weight of 503.77 g/mol, XLogP of 8.37, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol is sourced from PubChem (CID 177493837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).