4Czipn

C₅₆H₃₂N₆CAS 1416881-52-1788.91 g/mol

Open in Covalent MOL file

Nitrile

Properties

Molecular formula: C₅₆H₃₂N₆
Molar mass: 788.91 g/mol
Exact mass: 788.2688 Da
logP: 13.82Crippen estimate
Polar surface area: 67.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed57.1% of notifiers
H312 Harmful in contact with skin57.1% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H332 Harmful if inhaled57.1% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

1416881-52-1

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3N2C4=C(C(=C(C(=C4C#N)N5C6=CC=CC=C6C7=CC=CC=C75)N8C9=CC=CC=C9C1=CC=CC=C18)N1C2=CC=CC=C2C2=CC=CC=C21)C#N

InChIKey

PRWATGACIORDEL-UHFFFAOYSA-N

InChI

InChI=1S/C56H32N6/c57-33-43-53(59-45-25-9-1-17-35(45)36-18-2-10-26-46(36)59)44(34-58)55(61-49-29-13-5-21-39(49)40-22-6-14-30-50(40)61)56(62-51-31-15-7-23-41(51)42-24-8-16-32-52(42)62)54(43)60-47-27-11-3-19-37(47)38-20-4-12-28-48(38)60/h1-32H

Weigh it out

Type any one amount. The others follow from the molar mass.

Work with 4Czipn

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

9,10-Dicyanoanthracene1217-45-448 % similar 9-Phenylcarbazole1150-62-543 % similar 1,3,5-Tri(9-carbazolyl)benzene148044-07-943 % similar 1,2-Dimethyl-1H-indole-3-carbonitrile51072-84-543 % similar 9-Cyanoanthracene1210-12-441 % similar 9,9'-(1,3-Phenylene)bis-9H-carbazole550378-78-441 % similar 4,4'-Bis(N-carbazolyl)-1,1'-biphenyl58328-31-741 % similar 9-(1-Naphthyl) carbazole22034-43-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook