anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene

C42H26F5N6O2+3 — CID 157113355

IUPACanthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene
SMILESCc1c(F)c(F)c(F)c(F)c1F.Cc1ccc([N+]#N)cc1.N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O.N#[N+]c1cccc2cc3ccccc3cc12
InChIInChI=1S/C14H7N2O2.C14H9N2.C7H3F5.C7H7N2/c15-16-11-7-3-6-10-12(11)14(18)9-5-2-1-4-8(9)13(10)17;15-16-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;1-2-3(8)5(10)7(12)6(11)4(2)9;1-6-2-4-7(9-8)5-3-6/h1-7H;1-9H;1H3;2-5H,1H3/q2*+1;;+1
InChIKeyAHCKDMQOEUZZCV-UHFFFAOYSA-N
MW741.70 g/mol
LogP12.59
Rot. Bonds

About anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene

anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene (PubChem CID 157113355) has the molecular formula C42H26F5N6O2+3 and a molecular weight of 741.70 g/mol. Its IUPAC name is anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene.

Molecular Properties

Compound Nameanthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene
PubChem CID157113355
Molecular FormulaC42H26F5N6O2+3
Molecular Weight741.70 g/mol
Exact Mass741.20
IUPAC Nameanthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene
SMILESCc1c(F)c(F)c(F)c(F)c1F.Cc1ccc([N+]#N)cc1.N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O.N#[N+]c1cccc2cc3ccccc3cc12
InChIInChI=1S/C14H7N2O2.C14H9N2.C7H3F5.C7H7N2/c15-16-11-7-3-6-10-12(11)14(18)9-5-2-1-4-8(9)13(10)17;15-16-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;1-2-3(8)5(10)7(12)6(11)4(2)9;1-6-2-4-7(9-8)5-3-6/h1-7H;1-9H;1H3;2-5H,1H3/q2*+1;;+1
InChIKeyAHCKDMQOEUZZCV-UHFFFAOYSA-N
XLogP12.59
TPSA118.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.70
LogP ≤ 512.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Azo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9,10-dioxoanthracene-1-diazonium;1,3,5-trimethyl-2-oxidoperoxysulfanylbenzene
CID 159706435
anthracene-9,10-dione;2-methylanthracene
CID 159482173
2,6-di(anthracen-1-yl)anthracene-9,10-dione
CID 174779139
anthracene-9,10-dione;1-methylanthracene-9,10-dione
CID 158636797
3-fluoro-9,10-dioxoanthracene-2-diazonium
CID 163760469
benzene;4-methylbenzenediazonium
CID 160516571
1-(2,6-dimethylphenyl)pentacene
CID 163989342
7-methylbenzo[a]anthracene-5,6-dione
CID 176653825
2-(2-phenylphenyl)benzene-1,3-didiazonium
CID 88746536
6-methylbenzo[a]anthracene-7,12-dione
CID 12934886
9,10-di(anthracen-1-yl)anthracene
CID 58645093
1-amino-3-chloro-2-methylanthracene-9,10-dione
CID 20540580

Frequently Asked Questions

What is the IUPAC name of anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene?
The IUPAC name of anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene (CID 157113355) is anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene.
What is the SMILES notation for anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene?
The canonical SMILES for anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene is Cc1c(F)c(F)c(F)c(F)c1F.Cc1ccc([N+]#N)cc1.N#[N+]c1cccc2c1C(=O)c1ccccc1C2=O.N#[N+]c1cccc2cc3ccccc3cc12.
What is the InChIKey of anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene?
The InChIKey is AHCKDMQOEUZZCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7N2O2.C14H9N2.C7H3F5.C7H7N2/c15-16-11-7-3-6-10-12(11)14(18)9-5-2-1-4-8(9)13(10)17;15-16-14-7-3-6-12-8-10-4-1-2-5-11(10)9-13(12)14;1-2-3(8)5(10)7(12)6(11)4(2)9;1-6-2-4-7(9-8)5-3-6/h1-7H;1-9H;1H3;2-5H,1H3/q2*+1;;+1.
What are the key properties of anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene?
anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene has a molecular weight of 741.70 g/mol, XLogP of 12.59, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for anthracene-1-diazonium;9,10-dioxoanthracene-1-diazonium;4-methylbenzenediazonium;1,2,3,4,5-pentafluoro-6-methylbenzene is sourced from PubChem (CID 157113355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).