1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone

C35H32N4O2 — CID 135879781

IUPAC1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone
SMILESCC(=O)C1=C/C2=C(\c3c(C)cc(C)cc3C)C3=CC4=C(O)C/C(=C5\CC(C)(C)/C(=C/C6=N/C(=C\C1=N2)C=C6)N5)C4=N3
InChIInChI=1S/C35H32N4O2/c1-17-9-18(2)32(19(3)10-17)33-27-13-23(20(4)40)26(37-27)11-21-7-8-22(36-21)12-31-35(5,6)16-29(38-31)24-15-30(41)25-14-28(33)39-34(24)25/h7-14,38,41H,15-16H2,1-6H3/b21-11-,29-24-,31-12-,33-27+
InChIKeyGMMVXULPSILCTJ-DZCCNADWSA-N
MW540.67 g/mol
LogP6.91
Rot. Bonds2

About 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone

1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone (PubChem CID 135879781) has the molecular formula C35H32N4O2 and a molecular weight of 540.67 g/mol. Its IUPAC name is 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone
PubChem CID135879781
Molecular FormulaC35H32N4O2
Molecular Weight540.67 g/mol
Exact Mass540.25
IUPAC Name1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone
SMILESCC(=O)C1=C/C2=C(\c3c(C)cc(C)cc3C)C3=CC4=C(O)C/C(=C5\CC(C)(C)/C(=C/C6=N/C(=C\C1=N2)C=C6)N5)C4=N3
InChIInChI=1S/C35H32N4O2/c1-17-9-18(2)32(19(3)10-17)33-27-13-23(20(4)40)26(37-27)11-21-7-8-22(36-21)12-31-35(5,6)16-29(38-31)24-15-30(41)25-14-28(33)39-34(24)25/h7-14,38,41H,15-16H2,1-6H3/b21-11-,29-24-,31-12-,33-27+
InChIKeyGMMVXULPSILCTJ-DZCCNADWSA-N
XLogP6.91
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.67
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone with MolForge

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Related Compounds

1-[4-Hydroxy-21,21-dimethyl-9-(2,3,4,5,6-pentafluorophenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-16-yl]ethanone
CID 136776336
(1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135510036
21,21-Dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-4-ol
CID 135541558
1-[17,17-Dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135979810
13-Acetyl-17,18-dihydro-10-mesityl-18,18-dimethyl-5-p-tolylporphyrin
CID 136356819
21,21-Dimethyl-14-(4-methylphenyl)-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,12,14,16,18,20(23)-decaen-4-ol
CID 136651048
4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]butan-2-one
CID 136931447
1-[17,17,20-Trimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 173334985
carbon dioxide;4-[(21S,22S)-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-19-(4-methylphenyl)-16-propan-2-yl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-22-yl]butan-2-one
CID 176516747
zinc (1Z)-1-[12-acetyl-17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18H-porphyrin-21-id-2-ylidene]ethanolate
CID 11606861
1-[(12Z)-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
CID 135468120
(1E)-1-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135541557

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone?
The IUPAC name of 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone (CID 135879781) is 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone.
What is the SMILES notation for 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone?
The canonical SMILES for 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone is CC(=O)C1=C/C2=C(\c3c(C)cc(C)cc3C)C3=CC4=C(O)C/C(=C5\CC(C)(C)/C(=C/C6=N/C(=C\C1=N2)C=C6)N5)C4=N3.
What is the InChIKey of 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone?
The InChIKey is GMMVXULPSILCTJ-DZCCNADWSA-N. The full InChI is InChI=1S/C35H32N4O2/c1-17-9-18(2)32(19(3)10-17)33-27-13-23(20(4)40)26(37-27)11-21-7-8-22(36-21)12-31-35(5,6)16-29(38-31)24-15-30(41)25-14-28(33)39-34(24)25/h7-14,38,41H,15-16H2,1-6H3/b21-11-,29-24-,31-12-,33-27+.
What are the key properties of 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone?
1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone has a molecular weight of 540.67 g/mol, XLogP of 6.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-21,21-dimethyl-9-(2,4,6-trimethylphenyl)-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1,4,6,8(26),9,11,13(25),14,16,18(24),19-undecaen-12-yl]ethanone is sourced from PubChem (CID 135879781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).