1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea

C47H69N3O4 — CID 141407506

IUPAC1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea
SMILES[C-]#[N+]N(C(=O)N(C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C47H69N3O4/c1-42(2,3)32-20-29(21-33(26-32)43(4,5)6)38(51)49(39(52)30-22-34(44(7,8)9)27-35(23-30)45(10,11)12)41(54)50(48-19)40(53)31-24-36(46(13,14)15)28-37(25-31)47(16,17)18/h20-28,38-40,51-53H,1-18H3
InChIKeyMAJQHWCDYKADRO-UHFFFAOYSA-N
MW740.09 g/mol
LogP11.40
Rot. Bonds6

About 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea

1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea (PubChem CID 141407506) has the molecular formula C47H69N3O4 and a molecular weight of 740.09 g/mol. Its IUPAC name is 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea.

Molecular Properties

Compound Name1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea
PubChem CID141407506
Molecular FormulaC47H69N3O4
Molecular Weight740.09 g/mol
Exact Mass739.53
IUPAC Name1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea
SMILES[C-]#[N+]N(C(=O)N(C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C47H69N3O4/c1-42(2,3)32-20-29(21-33(26-32)43(4,5)6)38(51)49(39(52)30-22-34(44(7,8)9)27-35(23-30)45(10,11)12)41(54)50(48-19)40(53)31-24-36(46(13,14)15)28-37(25-31)47(16,17)18/h20-28,38-40,51-53H,1-18H3
InChIKeyMAJQHWCDYKADRO-UHFFFAOYSA-N
XLogP11.40
TPSA88.60 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500740.09
LogP ≤ 511.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3,5-ditert-butylphenyl)-[5-[(3,5-ditert-butylphenyl)-hydroxymethyl]-1H-pyrrol-2-yl]methanol
CID 177493837
2-[(3,5-ditert-butylphenyl)-hydroxymethyl]sulfanylacetic acid
CID 141410423
2,4-bis[3-tert-butyl-5-(2-hydroxypropan-2-yl)phenyl]pentan-3-one
CID 174708470
N,N-bis(3,5-ditert-butylphenyl)hydroxylamine
CID 58984158
1-(3,5-ditert-butylphenyl)-3-sulfanylpropane-1,2-diol
CID 170821080
3-[(3,5-ditert-butylphenyl)-hydroxymethoxy]-3-oxopropanoic acid
CID 70183398
terbium;bis(1,3,5-tritert-butylbenzene)
CID 134902614
1,3-ditert-butyl-5-[isocyano-(4-methylphenyl)sulfonylmethyl]benzene
CID 131742786
3-(3,5-ditert-butylphenyl)-2,3-dihydroxypropanenitrile
CID 171871434
2-(3-tert-butyl-5-propan-2-ylphenyl)propan-2-yl acetate
CID 118086801
2,4-bis[3-tert-butyl-5-(1-hydroxy-2-methylpropan-2-yl)phenyl]pentan-3-one
CID 174715219
2-(4-tert-butylphenyl)-2-hydroxyacetic acid
CID 20532744

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea?
The IUPAC name of 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea (CID 141407506) is 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea.
What is the SMILES notation for 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea?
The canonical SMILES for 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea is [C-]#[N+]N(C(=O)N(C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(O)c1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea?
The InChIKey is MAJQHWCDYKADRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H69N3O4/c1-42(2,3)32-20-29(21-33(26-32)43(4,5)6)38(51)49(39(52)30-22-34(44(7,8)9)27-35(23-30)45(10,11)12)41(54)50(48-19)40(53)31-24-36(46(13,14)15)28-37(25-31)47(16,17)18/h20-28,38-40,51-53H,1-18H3.
What are the key properties of 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea?
1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea has a molecular weight of 740.09 g/mol, XLogP of 11.40, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris[(3,5-ditert-butylphenyl)-hydroxymethyl]-3-isocyanourea is sourced from PubChem (CID 141407506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).