3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]

C24H14N2O4Si — CID 102189646

IUPAC3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]
SMILESO=[N+]([O-])c1ccc2c(c1)[Si]1(c3ccccc3-2)c2ccccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H14N2O4Si/c27-25(28)15-9-11-19-17-5-1-3-7-21(17)31(23(19)13-15)22-8-4-2-6-18(22)20-12-10-16(26(29)30)14-24(20)31/h1-14H
InChIKeyCBNSIPIKNZEMOB-UHFFFAOYSA-N
MW422.47 g/mol
LogP2.84
Rot. Bonds2

About 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]

3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole] (PubChem CID 102189646) has the molecular formula C24H14N2O4Si and a molecular weight of 422.47 g/mol. Its IUPAC name is 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole].

Molecular Properties

Compound Name3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]
PubChem CID102189646
Molecular FormulaC24H14N2O4Si
Molecular Weight422.47 g/mol
Exact Mass422.07
IUPAC Name3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]
SMILESO=[N+]([O-])c1ccc2c(c1)[Si]1(c3ccccc3-2)c2ccccc2-c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C24H14N2O4Si/c27-25(28)15-9-11-19-17-5-1-3-7-21(17)31(23(19)13-15)22-8-4-2-6-18(22)20-12-10-16(26(29)30)14-24(20)31/h1-14H
InChIKeyCBNSIPIKNZEMOB-UHFFFAOYSA-N
XLogP2.84
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3'-diphenyl-5,5'-spirobi[benzo[b][1]benzosilole]
CID 132533616
2-(2-formylphenyl)-5-nitrobenzaldehyde
CID 102487108
(NE)-N-(2-nitrofluoren-9-ylidene)hydroxylamine
CID 5354534
1-[2-[2-(2,4-dinitrophenyl)phenoxy]phenyl]-2,4-dinitrobenzene
CID 139793344
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
3-nitro-9,10-dihydrophenanthrene
CID 614448
6-nitro-1-(6-nitronaphthalen-1-yl)naphthalene
CID 174928469
1-(2-fluorophenyl)-4-nitro-2-(trifluoromethyl)benzene
CID 46314596
2-(2-chloro-5-nitrophenyl)isoindole-1,3-dione
CID 677455
2-naphthalen-1-yl-5-nitroaniline
CID 141327222
4-nitro-1-(2-nitrophenyl)-2-(3-nitrophenyl)benzene
CID 57053685
3-nitro-5,12-dihydrobenzo[c][1,6]benzodiazocine-6,11-dione
CID 3128964

Frequently Asked Questions

What is the IUPAC name of 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]?
The IUPAC name of 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole] (CID 102189646) is 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole].
What is the SMILES notation for 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]?
The canonical SMILES for 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole] is O=[N+]([O-])c1ccc2c(c1)[Si]1(c3ccccc3-2)c2ccccc2-c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]?
The InChIKey is CBNSIPIKNZEMOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14N2O4Si/c27-25(28)15-9-11-19-17-5-1-3-7-21(17)31(23(19)13-15)22-8-4-2-6-18(22)20-12-10-16(26(29)30)14-24(20)31/h1-14H.
What are the key properties of 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole]?
3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole] has a molecular weight of 422.47 g/mol, XLogP of 2.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3'-dinitro-5,5'-spirobi[benzo[b][1]benzosilole] is sourced from PubChem (CID 102189646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).