5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

C32H30N2O4 — CID 101234801

IUPAC5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
SMILESO=[N+]([O-])c1ccc(CCc2cc3ccc2CCc2ccc(c(CCc4ccc([N+](=O)[O-])cc4)c2)CC3)cc1
InChIInChI=1S/C32H30N2O4/c35-33(36)31-17-7-23(8-18-31)1-15-29-21-25-3-11-27(29)13-5-26-4-12-28(14-6-25)30(22-26)16-2-24-9-19-32(20-10-24)34(37)38/h3-4,7-12,17-22H,1-2,5-6,13-16H2
InChIKeyIIXOYBCXKRAIGD-UHFFFAOYSA-N
MW506.60 g/mol
LogP6.96
Rot. Bonds8

About 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene

5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (PubChem CID 101234801) has the molecular formula C32H30N2O4 and a molecular weight of 506.60 g/mol. Its IUPAC name is 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.

Molecular Properties

Compound Name5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
PubChem CID101234801
Molecular FormulaC32H30N2O4
Molecular Weight506.60 g/mol
Exact Mass506.22
IUPAC Name5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene
SMILESO=[N+]([O-])c1ccc(CCc2cc3ccc2CCc2ccc(c(CCc4ccc([N+](=O)[O-])cc4)c2)CC3)cc1
InChIInChI=1S/C32H30N2O4/c35-33(36)31-17-7-23(8-18-31)1-15-29-21-25-3-11-27(29)13-5-26-4-12-28(14-6-25)30(22-26)16-2-24-9-19-32(20-10-24)34(37)38/h3-4,7-12,17-22H,1-2,5-6,13-16H2
InChIKeyIIXOYBCXKRAIGD-UHFFFAOYSA-N
XLogP6.96
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
bis[(4-nitrophenyl)methyl]-oxophosphanium
CID 22169102
N-methyl-5-nitro-N-[2-(4-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-2-amine
CID 14835241
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
ethane;1-nitro-4-propylbenzene
CID 123575523
7-(2-methylprop-1-enyl)-1-[2-(4-nitrophenyl)ethyl]-3,4-dihydro-2H-quinoline
CID 163361042
3-(4-nitrophenyl)propanoate
CID 6923582
1-fluoro-2-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 71732228
1-[2-(4-nitrophenyl)ethyl]pyrrolidin-2-one;hydrochloride
CID 70071583
potassium 2-(4-nitrophenyl)acetate
CID 15261201

Frequently Asked Questions

What is the IUPAC name of 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The IUPAC name of 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene (CID 101234801) is 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene.
What is the SMILES notation for 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The canonical SMILES for 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is O=[N+]([O-])c1ccc(CCc2cc3ccc2CCc2ccc(c(CCc4ccc([N+](=O)[O-])cc4)c2)CC3)cc1.
What is the InChIKey of 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
The InChIKey is IIXOYBCXKRAIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30N2O4/c35-33(36)31-17-7-23(8-18-31)1-15-29-21-25-3-11-27(29)13-5-26-4-12-28(14-6-25)30(22-26)16-2-24-9-19-32(20-10-24)34(37)38/h3-4,7-12,17-22H,1-2,5-6,13-16H2.
What are the key properties of 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene?
5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene has a molecular weight of 506.60 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,11-bis[2-(4-nitrophenyl)ethyl]tricyclo[8.2.2.24,7]hexadeca-1(12),4,6,10,13,15-hexaene is sourced from PubChem (CID 101234801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).