7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide

C48H70Br2N8O8 — CID 122191091

IUPAC7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide
SMILESCC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C48H70N8O8.2BrH/c1-5-55(37-41-23-11-13-25-43(41)53(61)62)31-19-7-15-27-49-39(3)35-45(57)51(47(49)59)29-17-9-21-33-56(6-2,38-42-24-12-14-26-44(42)54(63)64)34-22-10-18-30-52-46(58)36-40(4)50(48(52)60)28-16-8-20-32-55;;/h11-14,23-26,35-36H,5-10,15-22,27-34,37-38H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyGGWDQIWDSOCPKA-UHFFFAOYSA-L
MW1046.94 g/mol
LogP1.24
Rot. Bonds8

About 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide

7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide (PubChem CID 122191091) has the molecular formula C48H70Br2N8O8 and a molecular weight of 1046.94 g/mol. Its IUPAC name is 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide.

Molecular Properties

Compound Name7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide
PubChem CID122191091
Molecular FormulaC48H70Br2N8O8
Molecular Weight1046.94 g/mol
Exact Mass1044.37
IUPAC Name7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide
SMILESCC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1.[Br-].[Br-]
InChIInChI=1S/C48H70N8O8.2BrH/c1-5-55(37-41-23-11-13-25-43(41)53(61)62)31-19-7-15-27-49-39(3)35-45(57)51(47(49)59)29-17-9-21-33-56(6-2,38-42-24-12-14-26-44(42)54(63)64)34-22-10-18-30-52-46(58)36-40(4)50(48(52)60)28-16-8-20-32-55;;/h11-14,23-26,35-36H,5-10,15-22,27-34,37-38H2,1-4H3;2*1H/q+2;;/p-2
InChIKeyGGWDQIWDSOCPKA-UHFFFAOYSA-L
XLogP1.24
TPSA174.28 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.94
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide?
The IUPAC name of 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide (CID 122191091) is 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide.
What is the SMILES notation for 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide?
The canonical SMILES for 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide is CC[N+]1(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(C)cc(=O)n(c2=O)CCCCC[N+](CC)(Cc2ccccc2[N+](=O)[O-])CCCCCn2c(=O)cc(C)n(c2=O)CCCCC1.[Br-].[Br-].
What is the InChIKey of 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide?
The InChIKey is GGWDQIWDSOCPKA-UHFFFAOYSA-L. The full InChI is InChI=1S/C48H70N8O8.2BrH/c1-5-55(37-41-23-11-13-25-43(41)53(61)62)31-19-7-15-27-49-39(3)35-45(57)51(47(49)59)29-17-9-21-33-56(6-2,38-42-24-12-14-26-44(42)54(63)64)34-22-10-18-30-52-46(58)36-40(4)50(48(52)60)28-16-8-20-32-55;;/h11-14,23-26,35-36H,5-10,15-22,27-34,37-38H2,1-4H3;2*1H/q+2;;/p-2.
What are the key properties of 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide?
7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide has a molecular weight of 1046.94 g/mol, XLogP of 1.24, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7,23-diethyl-16,30-dimethyl-7,23-bis[(2-nitrophenyl)methyl]-1,13,17,29-tetraza-7,23-diazoniatricyclo[27.3.1.113,17]tetratriaconta-15,30-diene-14,32,33,34-tetrone dibromide is sourced from PubChem (CID 122191091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).