2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol

C53H68N6O2 — CID 144941729

IUPAC2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol
SMILESC/C=C(\C=C/C(C)C)C(C)(C)c1cc(C(C)(C)c2ccccc2)cc(N)c1O.Cc1ccc2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C26H35NO.C21H27N3O.C6H6N2/c1-8-19(15-14-18(2)3)26(6,7)22-16-21(17-23(27)24(22)28)25(4,5)20-12-10-9-11-13-20;1-13-8-9-16-17(10-13)23-24(22-16)18-12-14(20(2,3)4)11-15(19(18)25)21(5,6)7;7-5-3-1-2-4-6(5)8/h8-18,28H,27H2,1-7H3;8-12,25H,1-7H3;1-4,7-8H/b15-14-,19-8+;;7-5+,8-6+
InChIKeyNRGWHRJGRFCSLG-PEPNUNAPSA-N
MW821.17 g/mol
LogP12.92
Rot. Bonds7

About 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol

2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol (PubChem CID 144941729) has the molecular formula C53H68N6O2 and a molecular weight of 821.17 g/mol. Its IUPAC name is 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol.

Molecular Properties

Compound Name2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol
PubChem CID144941729
Molecular FormulaC53H68N6O2
Molecular Weight821.17 g/mol
Exact Mass820.54
IUPAC Name2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol
SMILESC/C=C(\C=C/C(C)C)C(C)(C)c1cc(C(C)(C)c2ccccc2)cc(N)c1O.Cc1ccc2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1.[H]/N=C1\C=CC=C\C1=N/[H]
InChIInChI=1S/C26H35NO.C21H27N3O.C6H6N2/c1-8-19(15-14-18(2)3)26(6,7)22-16-21(17-23(27)24(22)28)25(4,5)20-12-10-9-11-13-20;1-13-8-9-16-17(10-13)23-24(22-16)18-12-14(20(2,3)4)11-15(19(18)25)21(5,6)7;7-5-3-1-2-4-6(5)8/h8-18,28H,27H2,1-7H3;8-12,25H,1-7H3;1-4,7-8H/b15-14-,19-8+;;7-5+,8-6+
InChIKeyNRGWHRJGRFCSLG-PEPNUNAPSA-N
XLogP12.92
TPSA144.89 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.17
LogP ≤ 512.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol?
The IUPAC name of 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol (CID 144941729) is 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol.
What is the SMILES notation for 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol?
The canonical SMILES for 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol is C/C=C(\C=C/C(C)C)C(C)(C)c1cc(C(C)(C)c2ccccc2)cc(N)c1O.Cc1ccc2nn(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3O)nc2c1.[H]/N=C1\C=CC=C\C1=N/[H].
What is the InChIKey of 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol?
The InChIKey is NRGWHRJGRFCSLG-PEPNUNAPSA-N. The full InChI is InChI=1S/C26H35NO.C21H27N3O.C6H6N2/c1-8-19(15-14-18(2)3)26(6,7)22-16-21(17-23(27)24(22)28)25(4,5)20-12-10-9-11-13-20;1-13-8-9-16-17(10-13)23-24(22-16)18-12-14(20(2,3)4)11-15(19(18)25)21(5,6)7;7-5-3-1-2-4-6(5)8/h8-18,28H,27H2,1-7H3;8-12,25H,1-7H3;1-4,7-8H/b15-14-,19-8+;;7-5+,8-6+.
What are the key properties of 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol?
2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol has a molecular weight of 821.17 g/mol, XLogP of 12.92, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[(Z,3E)-3-ethylidene-2,6-dimethylhept-4-en-2-yl]-4-(2-phenylpropan-2-yl)phenol;cyclohexa-3,5-diene-1,2-diimine;2,4-ditert-butyl-6-(5-methylbenzotriazol-2-yl)phenol is sourced from PubChem (CID 144941729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).