acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene

C53H57N9O9 — CID 139195397

IUPACacetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
SMILESCC#N.O=[N+]([O-])c1ccc(N2CCN3CCN(c4ccc([N+](=O)[O-])cc4)Cc4ccccc4OCCN(CCOc4ccccc4C2)CCOc2ccccc2CN(c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C51H54N8O9.C2H3N/c60-57(61)46-19-13-43(14-20-46)54-28-25-52-26-29-55(44-15-21-47(22-16-44)58(62)63)38-41-8-2-5-11-50(41)67-35-32-53(31-34-66-49-10-4-1-7-40(49)37-54)33-36-68-51-12-6-3-9-42(51)39-56(30-27-52)45-17-23-48(24-18-45)59(64)65;1-2-3/h1-24H,25-39H2;1H3
InChIKeyJLEUNSHJGJVLKK-UHFFFAOYSA-N
MW964.09 g/mol
LogP9.13
Rot. Bonds6

About acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene

acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene (PubChem CID 139195397) has the molecular formula C53H57N9O9 and a molecular weight of 964.09 g/mol. Its IUPAC name is acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene.

Molecular Properties

Compound Nameacetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
PubChem CID139195397
Molecular FormulaC53H57N9O9
Molecular Weight964.09 g/mol
Exact Mass963.43
IUPAC Nameacetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene
SMILESCC#N.O=[N+]([O-])c1ccc(N2CCN3CCN(c4ccc([N+](=O)[O-])cc4)Cc4ccccc4OCCN(CCOc4ccccc4C2)CCOc2ccccc2CN(c2ccc([N+](=O)[O-])cc2)CC3)cc1
InChIInChI=1S/C51H54N8O9.C2H3N/c60-57(61)46-19-13-43(14-20-46)54-28-25-52-26-29-55(44-15-21-47(22-16-44)58(62)63)38-41-8-2-5-11-50(41)67-35-32-53(31-34-66-49-10-4-1-7-40(49)37-54)33-36-68-51-12-6-3-9-42(51)39-56(30-27-52)45-17-23-48(24-18-45)59(64)65;1-2-3/h1-24H,25-39H2;1H3
InChIKeyJLEUNSHJGJVLKK-UHFFFAOYSA-N
XLogP9.13
TPSA197.10 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds6
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500964.09
LogP ≤ 59.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
The IUPAC name of acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene (CID 139195397) is acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene.
What is the SMILES notation for acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
The canonical SMILES for acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene is CC#N.O=[N+]([O-])c1ccc(N2CCN3CCN(c4ccc([N+](=O)[O-])cc4)Cc4ccccc4OCCN(CCOc4ccccc4C2)CCOc2ccccc2CN(c2ccc([N+](=O)[O-])cc2)CC3)cc1.
What is the InChIKey of acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
The InChIKey is JLEUNSHJGJVLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H54N8O9.C2H3N/c60-57(61)46-19-13-43(14-20-46)54-28-25-52-26-29-55(44-15-21-47(22-16-44)58(62)63)38-41-8-2-5-11-50(41)67-35-32-53(31-34-66-49-10-4-1-7-40(49)37-54)33-36-68-51-12-6-3-9-42(51)39-56(30-27-52)45-17-23-48(24-18-45)59(64)65;1-2-3/h1-24H,25-39H2;1H3.
What are the key properties of acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene?
acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene has a molecular weight of 964.09 g/mol, XLogP of 9.13, 6 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;12,18,39-tris(4-nitrophenyl)-4,26,31-trioxa-1,12,15,18,39-pentazapentacyclo[13.13.13.05,10.020,25.032,37]hentetraconta-5,7,9,20,22,24,32,34,36-nonaene is sourced from PubChem (CID 139195397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).