ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene

C46H36N6O14 — CID 139036987

IUPACethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
SMILESCCO.CCO.O=[N+]([O-])c1ccc(-c2c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C42H24N6O12.2C2H6O/c49-43(50)31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)44(51)52)40(28-7-19-34(20-8-28)46(55)56)42(30-11-23-36(24-12-30)48(59)60)41(29-9-21-35(22-10-29)47(57)58)39(37)27-5-17-33(18-6-27)45(53)54;2*1-2-3/h1-24H;2*3H,2H2,1H3
InChIKeyYGZGWOAMETUSAY-UHFFFAOYSA-N
MW896.82 g/mol
LogP11.14
Rot. Bonds12

About ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene

ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene (PubChem CID 139036987) has the molecular formula C46H36N6O14 and a molecular weight of 896.82 g/mol. Its IUPAC name is ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene.

Molecular Properties

Compound Nameethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
PubChem CID139036987
Molecular FormulaC46H36N6O14
Molecular Weight896.82 g/mol
Exact Mass896.23
IUPAC Nameethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
SMILESCCO.CCO.O=[N+]([O-])c1ccc(-c2c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c2-c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C42H24N6O12.2C2H6O/c49-43(50)31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)44(51)52)40(28-7-19-34(20-8-28)46(55)56)42(30-11-23-36(24-12-30)48(59)60)41(29-9-21-35(22-10-29)47(57)58)39(37)27-5-17-33(18-6-27)45(53)54;2*1-2-3/h1-24H;2*3H,2H2,1H3
InChIKeyYGZGWOAMETUSAY-UHFFFAOYSA-N
XLogP11.14
TPSA299.30 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500896.82
LogP ≤ 511.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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

ethanol;1-methyl-4-nitrobenzene
CID 91088173
3-hydroxy-4-(4-nitrophenyl)cyclobut-3-ene-1,2-dione
CID 10466000
ethanol;bis(4-nitropyridine);oxotechnetium;dihydrobromide
CID 57404095
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
1-ethyl-4-(4-nitrophenyl)pyridin-1-ium
CID 142406755
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
4-[3-ethyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-1-yl]butan-1-ol
CID 154178146
azane;1-ethyl-4-nitrobenzene
CID 19043225
1-(4-nitrophenyl)-2-[2-[2-[2-(4-nitrophenyl)phenyl]phenyl]phenyl]benzene
CID 102592061
5-ethyl-4-(4-nitrophenyl)-3-prop-1-en-2-yl-1H-pyrazole
CID 67601463
(N-ethyl-4-nitroanilino)methanol
CID 19938996
5,6,11,12-tetrakis(4-nitrophenyl)tetracene
CID 71427655

Frequently Asked Questions

What is the IUPAC name of ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene?
The IUPAC name of ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene (CID 139036987) is ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene.
What is the SMILES notation for ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene?
The canonical SMILES for ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene is CCO.CCO.O=[N+]([O-])c1ccc(-c2c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c(-c3ccc([N+](=O)[O-])cc3)c2-c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene?
The InChIKey is YGZGWOAMETUSAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N6O12.2C2H6O/c49-43(50)31-13-1-25(2-14-31)37-38(26-3-15-32(16-4-26)44(51)52)40(28-7-19-34(20-8-28)46(55)56)42(30-11-23-36(24-12-30)48(59)60)41(29-9-21-35(22-10-29)47(57)58)39(37)27-5-17-33(18-6-27)45(53)54;2*1-2-3/h1-24H;2*3H,2H2,1H3.
What are the key properties of ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene?
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene has a molecular weight of 896.82 g/mol, XLogP of 11.14, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene is sourced from PubChem (CID 139036987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).