6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane

C38H35N2O8P — CID 91136210

IUPAC6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane
SMILESCC.CC.O=[N+]([O-])c1ccc(OC2=CC(P3(=O)Oc4ccccc4-c4ccccc43)=C(Oc3ccc([N+](=O)[O-])cc3)C3C=CC=CC23)cc1
InChIInChI=1S/C34H23N2O8P.2C2H6/c37-35(38)22-13-17-24(18-14-22)42-31-21-33(45(41)32-12-6-4-9-28(32)26-7-3-5-11-30(26)44-45)34(29-10-2-1-8-27(29)31)43-25-19-15-23(16-20-25)36(39)40;2*1-2/h1-21,27,29H;2*1-2H3
InChIKeyRGYMTGANOYZRDG-UHFFFAOYSA-N
MW678.68 g/mol
LogP10.14
Rot. Bonds7

About 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane

6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane (PubChem CID 91136210) has the molecular formula C38H35N2O8P and a molecular weight of 678.68 g/mol. Its IUPAC name is 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane.

Molecular Properties

Compound Name6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane
PubChem CID91136210
Molecular FormulaC38H35N2O8P
Molecular Weight678.68 g/mol
Exact Mass678.21
IUPAC Name6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane
SMILESCC.CC.O=[N+]([O-])c1ccc(OC2=CC(P3(=O)Oc4ccccc4-c4ccccc43)=C(Oc3ccc([N+](=O)[O-])cc3)C3C=CC=CC23)cc1
InChIInChI=1S/C34H23N2O8P.2C2H6/c37-35(38)22-13-17-24(18-14-22)42-31-21-33(45(41)32-12-6-4-9-28(32)26-7-3-5-11-30(26)44-45)34(29-10-2-1-8-27(29)31)43-25-19-15-23(16-20-25)36(39)40;2*1-2/h1-21,27,29H;2*1-2H3
InChIKeyRGYMTGANOYZRDG-UHFFFAOYSA-N
XLogP10.14
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.68
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
CID 23421237
CID 23421237
6-[4-(bromomethyl)-2,5-dimethoxyphenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 59523869
4-(4-nitrophenoxy)-N,N-diphenylaniline
CID 132556433
3-methyl-6-(4-nitrophenoxy)-2,3-dihydro-1-benzofuran
CID 14307134
1-[4-(1-bromoethyl)phenyl]-2-(4-nitrophenoxy)benzene
CID 67843561
9-(4-nitrophenoxy)-9H-fluorene
CID 7892468
4-methoxy-2-(4-nitrophenoxy)-1-phenylbenzene
CID 155192060
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
methoxy-methyl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)oxyphosphane
CID 123154087
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800
2-(4-nitrophenoxy)cyclohepta-2,4,6-trien-1-one
CID 71333814

Frequently Asked Questions

What is the IUPAC name of 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane?
The IUPAC name of 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane (CID 91136210) is 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane.
What is the SMILES notation for 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane?
The canonical SMILES for 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane is CC.CC.O=[N+]([O-])c1ccc(OC2=CC(P3(=O)Oc4ccccc4-c4ccccc43)=C(Oc3ccc([N+](=O)[O-])cc3)C3C=CC=CC23)cc1.
What is the InChIKey of 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane?
The InChIKey is RGYMTGANOYZRDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23N2O8P.2C2H6/c37-35(38)22-13-17-24(18-14-22)42-31-21-33(45(41)32-12-6-4-9-28(32)26-7-3-5-11-30(26)44-45)34(29-10-2-1-8-27(29)31)43-25-19-15-23(16-20-25)36(39)40;2*1-2/h1-21,27,29H;2*1-2H3.
What are the key properties of 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane?
6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane has a molecular weight of 678.68 g/mol, XLogP of 10.14, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1,4-bis(4-nitrophenoxy)-4a,8a-dihydronaphthalen-2-yl]benzo[c][2,1]benzoxaphosphinine 6-oxide;ethane is sourced from PubChem (CID 91136210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).