5,6,11,12-tetrakis(4-nitrophenyl)tetracene

C42H24N4O8 — CID 71427655

IUPAC5,6,11,12-tetrakis(4-nitrophenyl)tetracene
SMILESO=[N+]([O-])c1ccc(-c2c3ccccc3c(-c3ccc([N+](=O)[O-])cc3)c3c(-c4ccc([N+](=O)[O-])cc4)c4ccccc4c(-c4ccc([N+](=O)[O-])cc4)c23)cc1
InChIInChI=1S/C42H24N4O8/c47-43(48)29-17-9-25(10-18-29)37-33-5-1-2-6-34(33)38(26-11-19-30(20-12-26)44(49)50)42-40(28-15-23-32(24-16-28)46(53)54)36-8-4-3-7-35(36)39(41(37)42)27-13-21-31(22-14-27)45(51)52/h1-24H
InChIKeyRWOUECQPRLSSHW-UHFFFAOYSA-N
MW712.67 g/mol
LogP11.45
Rot. Bonds8

About 5,6,11,12-tetrakis(4-nitrophenyl)tetracene

5,6,11,12-tetrakis(4-nitrophenyl)tetracene (PubChem CID 71427655) has the molecular formula C42H24N4O8 and a molecular weight of 712.67 g/mol. Its IUPAC name is 5,6,11,12-tetrakis(4-nitrophenyl)tetracene.

Molecular Properties

Compound Name5,6,11,12-tetrakis(4-nitrophenyl)tetracene
PubChem CID71427655
Molecular FormulaC42H24N4O8
Molecular Weight712.67 g/mol
Exact Mass712.16
IUPAC Name5,6,11,12-tetrakis(4-nitrophenyl)tetracene
SMILESO=[N+]([O-])c1ccc(-c2c3ccccc3c(-c3ccc([N+](=O)[O-])cc3)c3c(-c4ccc([N+](=O)[O-])cc4)c4ccccc4c(-c4ccc([N+](=O)[O-])cc4)c23)cc1
InChIInChI=1S/C42H24N4O8/c47-43(48)29-17-9-25(10-18-29)37-33-5-1-2-6-34(33)38(26-11-19-30(20-12-26)44(49)50)42-40(28-15-23-32(24-16-28)46(53)54)36-8-4-3-7-35(36)39(41(37)42)27-13-21-31(22-14-27)45(51)52/h1-24H
InChIKeyRWOUECQPRLSSHW-UHFFFAOYSA-N
XLogP11.45
TPSA172.56 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.67
LogP ≤ 511.45
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': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

1-Nitropyrene
CID 21694
6-Nitrobenzo(a)pyrene
CID 44374
6-Nitrochrysene
CID 24121
1,6-Dinitropyrene
CID 39184
1,8-Dinitropyrene
CID 39185
1,3-Dinitropyrene
CID 53230
4-Nitropyrene
CID 62134
3-Nitrobenzo(a)pyrene
CID 50961
1-Nitrobenzo(a)pyrene
CID 50958
7-Nitrobenz(a)anthracene
CID 30086
2-Nitropyrene
CID 13090
1,3,6-Trinitropyrene
CID 53229

Frequently Asked Questions

What is the IUPAC name of 5,6,11,12-tetrakis(4-nitrophenyl)tetracene?
The IUPAC name of 5,6,11,12-tetrakis(4-nitrophenyl)tetracene (CID 71427655) is 5,6,11,12-tetrakis(4-nitrophenyl)tetracene.
What is the SMILES notation for 5,6,11,12-tetrakis(4-nitrophenyl)tetracene?
The canonical SMILES for 5,6,11,12-tetrakis(4-nitrophenyl)tetracene is O=[N+]([O-])c1ccc(-c2c3ccccc3c(-c3ccc([N+](=O)[O-])cc3)c3c(-c4ccc([N+](=O)[O-])cc4)c4ccccc4c(-c4ccc([N+](=O)[O-])cc4)c23)cc1.
What is the InChIKey of 5,6,11,12-tetrakis(4-nitrophenyl)tetracene?
The InChIKey is RWOUECQPRLSSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N4O8/c47-43(48)29-17-9-25(10-18-29)37-33-5-1-2-6-34(33)38(26-11-19-30(20-12-26)44(49)50)42-40(28-15-23-32(24-16-28)46(53)54)36-8-4-3-7-35(36)39(41(37)42)27-13-21-31(22-14-27)45(51)52/h1-24H.
What are the key properties of 5,6,11,12-tetrakis(4-nitrophenyl)tetracene?
5,6,11,12-tetrakis(4-nitrophenyl)tetracene has a molecular weight of 712.67 g/mol, XLogP of 11.45, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6,11,12-tetrakis(4-nitrophenyl)tetracene is sourced from PubChem (CID 71427655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).