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

C48H54AsN2O2+3 — CID 147078688

IUPACtriphenyl-[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
SMILESCCCCCc1cc(C)c2c(c1)C=[N+]1C(C)(C)C[N+]3=Cc4cc(CCCC[As+](c5ccccc5)(c5ccccc5)c5ccccc5)cc(C)c4OC31O2
InChIInChI=1S/C48H54AsN2O2/c1-6-7-11-20-38-30-37(3)46-41(32-38)34-51-47(4,5)35-50-33-40-31-39(29-36(2)45(40)52-48(50,51)53-46)21-18-19-28-49(42-22-12-8-13-23-42,43-24-14-9-15-25-43)44-26-16-10-17-27-44/h8-10,12-17,22-27,29-34H,6-7,11,18-21,28,35H2,1-5H3/q+3
InChIKeyUTRZOQHGYMZPAO-UHFFFAOYSA-N
MW765.89 g/mol
LogP8.28
Rot. Bonds12

About 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

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 (PubChem CID 147078688) has the molecular formula C48H54AsN2O2+3 and a molecular weight of 765.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametriphenyl-[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
PubChem CID147078688
Molecular FormulaC48H54AsN2O2+3
Molecular Weight765.89 g/mol
Exact Mass765.34
IUPAC Nametriphenyl-[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
SMILESCCCCCc1cc(C)c2c(c1)C=[N+]1C(C)(C)C[N+]3=Cc4cc(CCCC[As+](c5ccccc5)(c5ccccc5)c5ccccc5)cc(C)c4OC31O2
InChIInChI=1S/C48H54AsN2O2/c1-6-7-11-20-38-30-37(3)46-41(32-38)34-51-47(4,5)35-50-33-40-31-39(29-36(2)45(40)52-48(50,51)53-46)21-18-19-28-49(42-22-12-8-13-23-42,43-24-14-9-15-25-43)44-26-16-10-17-27-44/h8-10,12-17,22-27,29-34H,6-7,11,18-21,28,35H2,1-5H3/q+3
InChIKeyUTRZOQHGYMZPAO-UHFFFAOYSA-N
XLogP8.28
TPSA24.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500765.89
LogP ≤ 58.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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-[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
2-octylazulene
CID 101406191
6,21-bis(4-imidazol-1-ylbutyl)-4,23-dimethyl-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 161101320
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
octylbenzene
CID 16607
pentadecane;pentadecylbenzene
CID 174970881
octacosylbenzene
CID 14228596
pentanonacontylbenzene
CID 165359347
octaoctacontylbenzene
CID 165359374
2-methyl-4-nonyl-6-phenylphenol
CID 174342860

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCc1cc(C)c2c(c1)C=[N+]1C(C)(C)C[N+]3=Cc4cc(CCCC[As+](c5ccccc5)(c5ccccc5)c5ccccc5)cc(C)c4OC31O2.
What is the InChIKey of 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?
The InChIKey is UTRZOQHGYMZPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54AsN2O2/c1-6-7-11-20-38-30-37(3)46-41(32-38)34-51-47(4,5)35-50-33-40-31-39(29-36(2)45(40)52-48(50,51)53-46)21-18-19-28-49(42-22-12-8-13-23-42,43-24-14-9-15-25-43)44-26-16-10-17-27-44/h8-10,12-17,22-27,29-34H,6-7,11,18-21,28,35H2,1-5H3/q+3.
What are the key properties of 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?
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 has a molecular weight of 765.89 g/mol, XLogP of 8.28, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147078688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).