6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol

C60H54FN3O14P2 — CID 159178804

IUPAC6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol
SMILESCC.CC.CC.O=P1(c2cc(O)ccc2O)Oc2ccccc2-c2ccccc21.O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(Oc2ccc(Oc3ccc([N+](=O)[O-])cc3)c(P3(=O)Oc4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C30H19N2O8P.C18H13O4P.C6H4FNO2.3C2H6/c33-31(34)20-9-13-22(14-10-20)38-24-17-18-28(39-23-15-11-21(12-16-23)32(35)36)30(19-24)41(37)29-8-4-2-6-26(29)25-5-1-3-7-27(25)40-41;19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23;7-5-1-3-6(4-2-5)8(9)10;3*1-2/h1-19H;1-11,19-20H;1-4H;3*1-2H3
InChIKeyKMPUAUXXGIAJPS-UHFFFAOYSA-N
MW1122.04 g/mol
LogP15.57
Rot. Bonds9

About 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol

6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol (PubChem CID 159178804) has the molecular formula C60H54FN3O14P2 and a molecular weight of 1122.04 g/mol. Its IUPAC name is 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol.

Molecular Properties

Compound Name6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol
PubChem CID159178804
Molecular FormulaC60H54FN3O14P2
Molecular Weight1122.04 g/mol
Exact Mass1121.31
IUPAC Name6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol
SMILESCC.CC.CC.O=P1(c2cc(O)ccc2O)Oc2ccccc2-c2ccccc21.O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(Oc2ccc(Oc3ccc([N+](=O)[O-])cc3)c(P3(=O)Oc4ccccc4-c4ccccc43)c2)cc1
InChIInChI=1S/C30H19N2O8P.C18H13O4P.C6H4FNO2.3C2H6/c33-31(34)20-9-13-22(14-10-20)38-24-17-18-28(39-23-15-11-21(12-16-23)32(35)36)30(19-24)41(37)29-8-4-2-6-26(29)25-5-1-3-7-27(25)40-41;19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23;7-5-1-3-6(4-2-5)8(9)10;3*1-2/h1-19H;1-11,19-20H;1-4H;3*1-2H3
InChIKeyKMPUAUXXGIAJPS-UHFFFAOYSA-N
XLogP15.57
TPSA240.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.04
LogP ≤ 515.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol with MolForge

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Related Compounds

6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane
CID 91136210
6-[4-[(E)-2-(4-fluorophenyl)ethenyl]-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 59523811
2,4-difluoro-1-(4-nitrophenoxy)benzene
CID 3015409
1-[5-hydroxy-2-(4-nitrophenoxy)phenyl]ethanone
CID 24763777
4-(2-hydroxy-4-nitrophenoxy)benzene-1,2-diol
CID 147971666
4-(5-nitro-2-phenylphenoxy)phenol
CID 70376187
5-fluoro-2-(4-nitrophenoxy)benzoic acid
CID 61032286
4-[[4-[4-[[(4-hydroxy-3-methoxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]amino]phenoxy]anilino]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-2-methoxyphenol
CID 122234885
6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 59523869
1,6-bis(4-nitrophenoxy)naphthalene
CID 54368809
5-[(E)-2-(4-fluorophenyl)ethenyl]-4-methoxy-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzaldehyde
CID 89229748
(3E)-3-[[4-(4-fluorophenoxy)-3-nitrophenyl]methylidene]chromen-4-one
CID 2439174

Frequently Asked Questions

What is the IUPAC name of 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol?
The IUPAC name of 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol (CID 159178804) is 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol.
What is the SMILES notation for 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol?
The canonical SMILES for 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol is CC.CC.CC.O=P1(c2cc(O)ccc2O)Oc2ccccc2-c2ccccc21.O=[N+]([O-])c1ccc(F)cc1.O=[N+]([O-])c1ccc(Oc2ccc(Oc3ccc([N+](=O)[O-])cc3)c(P3(=O)Oc4ccccc4-c4ccccc43)c2)cc1.
What is the InChIKey of 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol?
The InChIKey is KMPUAUXXGIAJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H19N2O8P.C18H13O4P.C6H4FNO2.3C2H6/c33-31(34)20-9-13-22(14-10-20)38-24-17-18-28(39-23-15-11-21(12-16-23)32(35)36)30(19-24)41(37)29-8-4-2-6-26(29)25-5-1-3-7-27(25)40-41;19-12-9-10-15(20)18(11-12)23(21)17-8-4-2-6-14(17)13-5-1-3-7-16(13)22-23;7-5-1-3-6(4-2-5)8(9)10;3*1-2/h1-19H;1-11,19-20H;1-4H;3*1-2H3.
What are the key properties of 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol?
6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol has a molecular weight of 1122.04 g/mol, XLogP of 15.57, 9 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2,5-bis(4-nitrophenoxy)phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane;1-fluoro-4-nitrobenzene;2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)benzene-1,4-diol is sourced from PubChem (CID 159178804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).