5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]

C23H26N2O6 — CID 141498547

IUPAC5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(C)(C)CC21CC(C)(C)c2cc([N+](=O)[O-])c(OC)cc21
InChIInChI=1S/C23H26N2O6/c1-21(2)11-23(15-9-19(30-5)17(24(26)27)7-13(15)21)12-22(3,4)14-8-18(25(28)29)20(31-6)10-16(14)23/h7-10H,11-12H2,1-6H3
InChIKeyUKCSKYIGJGKBLK-UHFFFAOYSA-N
MW426.47 g/mol
LogP5.17
Rot. Bonds4

About 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]

5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene] (PubChem CID 141498547) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene].

Molecular Properties

Compound Name5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]
PubChem CID141498547
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]
SMILESCOc1cc2c(cc1[N+](=O)[O-])C(C)(C)CC21CC(C)(C)c2cc([N+](=O)[O-])c(OC)cc21
InChIInChI=1S/C23H26N2O6/c1-21(2)11-23(15-9-19(30-5)17(24(26)27)7-13(15)21)12-22(3,4)14-8-18(25(28)29)20(31-6)10-16(14)23/h7-10H,11-12H2,1-6H3
InChIKeyUKCSKYIGJGKBLK-UHFFFAOYSA-N
XLogP5.17
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.47
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-4,4-dimethyl-6-nitro-2,3-dihydro-1H-naphthalene
CID 10263473
6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline
CID 164568695
5-methoxy-1,2,3,3-tetramethyl-6-nitroindol-1-ium
CID 22600713
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657
2-[5'-(6-carbamoyl-2-methyl-3-nitrophenyl)-6,6'-dihydroxy-3,3,3',3'-tetramethyl-1,1'-spirobi[2H-indene]-5-yl]-3-methyl-4-nitrobenzamide
CID 175778748
1-chloro-2,5-dimethoxy-4-nitrobenzene;methanol
CID 174813767
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
1,2-dimethoxy-4-nitro-5-(3,3,5,5-tetramethylcyclohexen-1-yl)benzene
CID 23141922
1-(2,4-dimethoxy-5-nitrophenyl)piperazine
CID 4738746
methyl 2-hydroxy-5-methoxy-4-nitrobenzoate
CID 165356318

Frequently Asked Questions

What is the IUPAC name of 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]?
The IUPAC name of 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene] (CID 141498547) is 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene].
What is the SMILES notation for 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]?
The canonical SMILES for 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene] is COc1cc2c(cc1[N+](=O)[O-])C(C)(C)CC21CC(C)(C)c2cc([N+](=O)[O-])c(OC)cc21.
What is the InChIKey of 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]?
The InChIKey is UKCSKYIGJGKBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-21(2)11-23(15-9-19(30-5)17(24(26)27)7-13(15)21)12-22(3,4)14-8-18(25(28)29)20(31-6)10-16(14)23/h7-10H,11-12H2,1-6H3.
What are the key properties of 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene]?
5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene] has a molecular weight of 426.47 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5'-dimethoxy-1,1,1',1'-tetramethyl-6,6'-dinitro-3,3'-spirobi[2H-indene] is sourced from PubChem (CID 141498547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).