(12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one

C34H30N4O2 — CID 135879748

IUPAC(12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one
SMILESCc1cc(C)c(/C2=C3\C=C4C(=O)C/C(=C5\CC(C)(C)/C(=C/C6=N/C(=C\C7=NC2=C/C7=C/O)C=C6)N5)C4=N3)c(C)c1
InChIInChI=1S/C34H30N4O2/c1-17-8-18(2)31(19(3)9-17)32-26-10-20(16-39)25(36-26)11-21-6-7-22(35-21)12-30-34(4,5)15-28(37-30)23-14-29(40)24-13-27(32)38-33(23)24/h6-13,16,37,39H,14-15H2,1-5H3/b20-16-,21-11-,28-23-,30-12-,32-27+
InChIKeyORUKPUGVGSDRND-NMGQMBFCSA-N
MW526.64 g/mol
LogP6.52
Rot. Bonds1

About (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one

(12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one (PubChem CID 135879748) has the molecular formula C34H30N4O2 and a molecular weight of 526.64 g/mol. Its IUPAC name is (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one.

Molecular Properties

Compound Name(12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one
PubChem CID135879748
Molecular FormulaC34H30N4O2
Molecular Weight526.64 g/mol
Exact Mass526.24
IUPAC Name(12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one
SMILESCc1cc(C)c(/C2=C3\C=C4C(=O)C/C(=C5\CC(C)(C)/C(=C/C6=N/C(=C\C7=NC2=C/C7=C/O)C=C6)N5)C4=N3)c(C)c1
InChIInChI=1S/C34H30N4O2/c1-17-8-18(2)31(19(3)9-17)32-26-10-20(16-39)25(36-26)11-21-6-7-22(35-21)12-30-34(4,5)15-28(37-30)23-14-29(40)24-13-27(32)38-33(23)24/h6-13,16,37,39H,14-15H2,1-5H3/b20-16-,21-11-,28-23-,30-12-,32-27+
InChIKeyORUKPUGVGSDRND-NMGQMBFCSA-N
XLogP6.52
TPSA86.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.64
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one with MolForge

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Related Compounds

(1Z)-1-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135510036
1-[17,17-Dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135979810
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-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]ethanol
CID 135670847
(Z)-[17,17-dimethyl-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol
CID 135712441
(12Z)-12-(hydroxymethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-carbaldehyde
CID 135712442
(E)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol
CID 135829288
(Z)-[17,17-dimethyl-10-(4-methylphenyl)-5-(2,4,6-trimethylphenyl)-18,24-dihydroporphyrin-2-ylidene]methanol
CID 135829289
1-[(12E)-18-bromo-12-(1-hydroxyethylidene)-7,7-dimethyl-15-(2,4,6-trimethylphenyl)-8,22-dihydroporphyrin-2-yl]ethanone
CID 135879773
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
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-4-ol
CID 135879786

Frequently Asked Questions

What is the IUPAC name of (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one?
The IUPAC name of (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one (CID 135879748) is (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one.
What is the SMILES notation for (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one?
The canonical SMILES for (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one is Cc1cc(C)c(/C2=C3\C=C4C(=O)C/C(=C5\CC(C)(C)/C(=C/C6=N/C(=C\C7=NC2=C/C7=C/O)C=C6)N5)C4=N3)c(C)c1.
What is the InChIKey of (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one?
The InChIKey is ORUKPUGVGSDRND-NMGQMBFCSA-N. The full InChI is InChI=1S/C34H30N4O2/c1-17-8-18(2)31(19(3)9-17)32-26-10-20(16-39)25(36-26)11-21-6-7-22(35-21)12-30-34(4,5)15-28(37-30)23-14-29(40)24-13-27(32)38-33(23)24/h6-13,16,37,39H,14-15H2,1-5H3/b20-16-,21-11-,28-23-,30-12-,32-27+.
What are the key properties of (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one?
(12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one has a molecular weight of 526.64 g/mol, XLogP of 6.52, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (12Z)-12-(hydroxymethylidene)-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-1,5(26),6,8,10,13(25),14,16,18(24),19-decaen-4-one is sourced from PubChem (CID 135879748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).