4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene

C35H45N3O2+2 — CID 162203381

IUPAC4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
SMILES[C-]#[N+]CCCCc1cc(C)c2c(c1)C=[N+]1C3CCCCC3[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2
InChIInChI=1S/C35H45N3O2/c1-23-17-24(13-11-12-16-36-8)18-25-21-37-29-14-9-10-15-30(29)38-22-26-19-27(33(2,3)4)20-28(34(5,6)7)32(26)40-35(37,38)39-31(23)25/h17-22,29-30H,9-16H2,1-7H3/q+2
InChIKeyWLOZFUMERLTYMY-UHFFFAOYSA-N
MW539.76 g/mol
LogP7.12
Rot. Bonds4

About 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene

4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene (PubChem CID 162203381) has the molecular formula C35H45N3O2+2 and a molecular weight of 539.76 g/mol. Its IUPAC name is 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene.

Molecular Properties

Compound Name4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
PubChem CID162203381
Molecular FormulaC35H45N3O2+2
Molecular Weight539.76 g/mol
Exact Mass539.35
IUPAC Name4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
SMILES[C-]#[N+]CCCCc1cc(C)c2c(c1)C=[N+]1C3CCCCC3[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2
InChIInChI=1S/C35H45N3O2/c1-23-17-24(13-11-12-16-36-8)18-25-21-37-29-14-9-10-15-30(29)38-22-26-19-27(33(2,3)4)20-28(34(5,6)7)32(26)40-35(37,38)39-31(23)25/h17-22,29-30H,9-16H2,1-7H3/q+2
InChIKeyWLOZFUMERLTYMY-UHFFFAOYSA-N
XLogP7.12
TPSA28.84 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.76
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene with MolForge

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Related Compounds

4,6-ditert-butyl-23-methyl-21-pentyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene
CID 159210588
[4-(21,23-ditert-butyl-4-ethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)-4-methyl-7-(trimethylazaniumyl)heptyl]-trimethylazanium
CID 161496654
4,6,23-tritert-butyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 146980431
4,6-ditert-butyl-23-methyl-21-(5-methylnonan-5-yl)-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaene
CID 157090336
tributyl-[4-[(11S,16S)-21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl]-7-(tributylazaniumyl)heptyl]azanium
CID 147431643
N-[3-[17,19-ditert-butyl-11,11-dimethyl-4-[3-[methyl(7H-purin-6-yl)amino]propyl]-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl]propyl]-N-methyl-7H-purin-6-amine
CID 58320230
tributyl-[3-[3-butyl-2-(21,23-ditert-butyl-4,11,16-trimethyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaen-6-yl)phenyl]propyl]azanium
CID 148888749
[4-(17,19-ditert-butyl-4,12,12-trimethyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)-7-(trimethylazaniumyl)heptyl]-trimethylazanium
CID 146747279
4,11,11,19-tetramethyl-6,17-bis(4-pyridin-1-ium-1-ylbutyl)-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaene
CID 58320185
triphenyl-[4-(4,12,12,19-tetramethyl-17-pentyl-2,21-dioxa-10,13-diazoniapentacyclo[11.8.0.01,10.03,8.015,20]henicosa-3(8),4,6,9,13,15(20),16,18-octaen-6-yl)butyl]arsanium
CID 147078688
2-tert-butyl-4-[8-(3-tert-butyl-5-cyclohexyl-4-hydroxyphenyl)octyl]-6-cyclohexylphenol
CID 19003383
[4-[4-[4,23-dimethyl-21-[4-(4-methylphenyl)butyl]-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,11,13,15,17,19(24),20,22-undecaen-6-yl]butyl]phenyl]-diphenylphosphane
CID 159269311

Frequently Asked Questions

What is the IUPAC name of 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?
The IUPAC name of 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene (CID 162203381) is 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene.
What is the SMILES notation for 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?
The canonical SMILES for 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene is [C-]#[N+]CCCCc1cc(C)c2c(c1)C=[N+]1C3CCCCC3[N+]3=Cc4cc(C(C)(C)C)cc(C(C)(C)C)c4OC13O2.
What is the InChIKey of 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?
The InChIKey is WLOZFUMERLTYMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45N3O2/c1-23-17-24(13-11-12-16-36-8)18-25-21-37-29-14-9-10-15-30(29)38-22-26-19-27(33(2,3)4)20-28(34(5,6)7)32(26)40-35(37,38)39-31(23)25/h17-22,29-30H,9-16H2,1-7H3/q+2.
What are the key properties of 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene?
4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene has a molecular weight of 539.76 g/mol, XLogP of 7.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-ditert-butyl-21-(4-isocyanobutyl)-23-methyl-2,25-dioxa-10,17-diazoniahexacyclo[15.8.0.01,10.03,8.011,16.019,24]pentacosa-3(8),4,6,9,17,19(24),20,22-octaene is sourced from PubChem (CID 162203381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).